C=CCCC=C
Thermodynamics
| Enthalpy |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 377.01 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 386.93 | kJ mol-1 |
| Heat Capacity at Constant Pressure |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 83.88 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 117.13 | J mol-1 K-1 |
| Entropy |
| Translational | 163.72 | J mol-1 K-1 |
| Rotational | 112.38 | J mol-1 K-1 |
| Vibrational | 87.44 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 363.53 | J mol-1 K-1 |
| Other properties |
| Heat of Formation | 92.70 | kJ mol-1 |
16 15 0 0 0 0 0 0 0 0999 V2000
2.8920 0.1357 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7689 -0.5714 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 0.0511 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -0.5086 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 0.1140 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 0.1544 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 1.2218 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -0.3256 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 -1.6678 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 1.1538 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 -0.1465 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 -1.6072 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -0.3553 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 0.5405 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 -0.2554 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 0.6052 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
7 1 1 0
8 1 1 0
9 2 1 0
10 3 1 0
11 3 1 0
12 4 1 0
13 4 1 0
14 5 1 0
15 6 1 0
16 6 1 0
M END