| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC=CC1C(=CC=C)C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05508 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.237947 |
| InChI | InChI=1/C12H24/c1-4-7-11(5-2)12-9-6-8-10(12)3/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.210086 |
| Input SMILES | CC1CC=CC1C(=CC=C)C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H24/c1-4-7-11(5-2)12-9-6-8-10(12)3/h10-12H,4-9H2,1-3H3/t10-,11+,12+/m0/s1 |
| Total Energy | -462.198639 |
| Entropy | 1.682341D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.197694 |
| Standard InChI Key | InChIKey=FSGWTIDJUUCIFW-QJPTWQEYSA-N |
| Final Isomeric SMILES | CCC[C@@H](CC)[C@@H]1CCC[C@@H]1C |
| SMILES | CCC[C@H]([C@@H]1CCC[C@@H]1C)CC |
| Gibbs energy | -462.247853 |
| Thermal correction to Energy | 0.249394 |
| Thermal correction to Enthalpy | 0.250338 |
| Thermal correction to Gibbs energy | 0.20018 |
