% Input from LINGRAF (Caltech 2007) % 2-Butenal minimized with QEq and DREIDING II REMARK = 0; % Pressure = 1.0 atm % Columns are : TEMP(K) CP (cal/mol K) S (cal/mol K) H (kcal/mol) G (kcal/mol) DATA = [ REMARK 200.0 14.4456 64.7666 2.1247 -10.8286 REMARK 300.0 18.2506 71.3319 3.7567 -17.6429 REMARK 400.0 22.4497 77.1501 5.7892 -25.0709 REMARK 500.0 26.7302 82.6217 8.2492 -33.0616 REMARK 600.0 30.7590 87.8566 11.1266 -41.5874 REMARK 700.0 34.3955 92.8766 14.3878 -50.6258 REMARK 800.0 37.6098 97.6840 17.9916 -60.1556 REMARK 900.0 40.4184 102.2798 21.8962 -70.1556 REMARK 1000.0 42.8563 106.6675 26.0629 -80.6046 REMARK 1100.0 44.9649 110.8535 30.4565 -91.4823 REMARK 1200.0 46.7863 114.8460 35.0463 -102.7689 REMARK 1300.0 48.3601 118.6546 39.8055 -114.4454 REMARK 1400.0 49.7220 122.2895 44.7113 -126.4940 REMARK 1500.0 50.9033 125.7612 49.7439 -138.8979 REMARK 1600.0 51.9310 129.0799 54.8868 -151.6411 REMARK 1700.0 52.8280 132.2558 60.1258 -164.7091 REMARK 1800.0 53.6138 135.2981 65.4487 -178.0879 REMARK 1900.0 54.3047 138.2157 70.8453 -191.7645 REMARK 2000.0 54.9143 141.0171 76.3069 -205.7272 REMARK 2100.0 55.4543 143.7097 81.8259 -219.9644 REMARK 2200.0 55.9342 146.3007 87.3958 -234.4656 REMARK 2300.0 56.3623 148.7967 93.0110 -249.2213 REMARK 2400.0 56.7454 151.2037 98.6667 -264.2222 REMARK 2500.0 57.0894 153.5273 104.3588 -279.4594 REMARK 2600.0 57.3992 155.7725 110.0835 -294.9250 REMARK 2700.0 57.6792 157.9441 115.8376 -310.6113 REMARK 2800.0 57.9328 160.0464 121.6185 -326.5115 REMARK 2900.0 58.1632 162.0834 127.4234 -342.6184 REMARK 3000.0 58.3731 164.0588 133.2504 -358.9261 REMARK 3100.0 58.5648 165.9760 139.0974 -375.4283 REMARK 3200.0 58.7402 167.8382 144.9628 -392.1194 REMARK 3300.0 58.9012 169.6483 150.8450 -408.9942 REMARK 3400.0 59.0492 171.4089 156.7426 -426.0476 REMARK 3500.0 59.1856 173.1226 162.6545 -443.2745 REMARK 3600.0 59.3116 174.7916 168.5794 -460.6704 REMARK 3700.0 59.4281 176.4183 174.5165 -478.2311 REMARK 3800.0 59.5360 178.0046 180.4647 -495.9526 REMARK 3900.0 59.6362 179.5524 186.4234 -513.8310 REMARK 4000.0 59.7294 181.0634 192.3918 -531.8619 REMARK 4100.0 59.8163 182.5394 198.3691 -550.0424 REMARK 4200.0 59.8973 183.9818 204.3549 -568.3687 REMARK 4300.0 59.9729 185.3921 210.3484 -586.8375 REMARK 4400.0 60.0437 186.7717 216.3493 -605.4463 REMARK 4500.0 60.1101 188.1218 222.3569 -624.1912 REMARK 4600.0 60.1723 189.4436 228.3711 -643.0695 REMARK 4700.0 60.2308 190.7384 234.3913 -662.0790 REMARK 4800.0 60.2858 192.0070 240.4172 -681.2166 REMARK 4900.0 60.3375 193.2506 246.4484 -700.4796 REMARK 5000.0 60.3863 194.4700 252.4846 -719.8656];