| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12C=CC(C=C1)C2C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.63006 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239146 |
| InChI | InChI=1/C12H22/c1-3-7-12-8-5-10(6-9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.188425 |
| Input SMILES | CCCC12C=CC(C=C1)C2C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-3-7-12-8-5-10(6-9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -462.178014 |
| Entropy | 1.591850D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.17707 |
| Standard InChI Key | InChIKey=AEPSJXZAPMMQFA-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC1)[C@H]2CC |
| SMILES | CCC[C@]12CC[C@@H]([C@H]2CC)CC1 |
| Gibbs energy | -462.224531 |
| Thermal correction to Energy | 0.249556 |
| Thermal correction to Enthalpy | 0.2505 |
| Thermal correction to Gibbs energy | 0.20304 |
