Cc1cccc(C)c1
Thermodynamics
| Enthalpy |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 419.60 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 429.51 | 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 | 98.13 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 131.38 | J mol-1 K-1 |
| Entropy |
| Translational | 166.91 | J mol-1 K-1 |
| Rotational | 117.59 | J mol-1 K-1 |
| Vibrational | 86.55 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 371.05 | J mol-1 K-1 |
| Other properties |
| Heat of Formation | 20.12 | kJ mol-1 |
18 18 0 0 0 0 0 0 0 0999 V2000
0.0065 1.4006 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 0.7000 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 -0.6948 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -1.3885 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -0.6913 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 0.6983 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 2.8864 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 1.2485 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -1.4490 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 -2.4837 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -1.2387 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 1.2477 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 3.2711 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 3.2732 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 3.3128 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -2.0945 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -2.0947 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 -0.7860 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 1 1 0
8 2 1 0
9 3 1 0
10 4 1 0
11 5 1 0
12 6 1 0
13 7 1 0
14 7 1 0
15 7 1 0
16 9 1 0
17 9 1 0
18 9 1 0
M END