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Theoretically computed thermodynamic parameters of the molecule 3.
| Parameters | Values | |||
|---|---|---|---|---|
| Zero point vibrational energy (kcal mol−1) | 169.250 | |||
| Total | Translational | Rotational | Vibrational | |
| Energy (k cal mol−1) | 182.729 | 0.889 | 0.889 | 180.952 |
| Specific heat at constant volume (cal mol−1 K−1) | 77.146 | 2.981 | 2.981 | 71.185 |
| Entropy (cal mol−1 K−1) | 162.138 | 43.091 | 35.499 | 83.548 |
