| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12C=CC(=C)C1C2C#C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55958 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.212662 |
| InChI | InChI=1/C12H22/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.042519 |
| Input SMILES | CC=CC12C=CC(=C)C1C2C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H22/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1 |
| Total Energy | -461.031636 |
| Entropy | 1.630958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.030691 |
| Standard InChI Key | InChIKey=GJUAZWSJYLMMAA-KKOKHZNYSA-N |
| Final Isomeric SMILES | CCC[C@@]12CC[C@@H](C)[C@@H]1[C@H]2CC |
| SMILES | CCC[C@]12CC[C@H]([C@@H]2[C@H]1CC)C |
| Gibbs energy | -461.079318 |
| Thermal correction to Energy | 0.223545 |
| Thermal correction to Enthalpy | 0.224489 |
| Thermal correction to Gibbs energy | 0.175862 |
