| Rotational temperature (K) |
|
|
| A | 0.25353 | 0.01836 |
| B | 0.16241 | 0.01218 |
| C | 0.09919 | 0.01104 |
| Thermal energy (kcal∙mol−1) |
|
|
| Total | 47.008 | 105.168 |
| Translational | 0.889 | 0.889 |
| Rotational | 0.889 | 0.889 |
| Vibrational | 45.230 | 103.391 |
| Molar capacity at constant volume (cal∙mol−1∙K) |
|
|
| Total | 20.764 | 62.137 |
| Translational | 2.981 | 2.981 |
| Rotational | 2.981 | 2.981 |
| Vibrational | 14.802 | 56.176 |
| Entropy (cal∙mol−1∙K) |
|
|
| Total | 74.613 | 145.755 |
| Translational | 39.718 | 43.312 |
| Rotational | 26.567 | 33.931 |
| Vibrational | 8.328 | 68.512 |