| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C(CC12CC1C=CCC2)C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.47496 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239878 |
| InChI | InChI=1/C12H22/c1-3-10(2)8-12-7-5-4-6-11(12)9-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.200211 |
| Input SMILES | C=C(CC12CC1C=CCC2)C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-3-10(2)8-12-7-5-4-6-11(12)9-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+/m0/s1 |
| Total Energy | -462.189703 |
| Entropy | 1.618145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.188759 |
| Standard InChI Key | InChIKey=FKYDSVSGYZHTSG-QJPTWQEYSA-N |
| Final Isomeric SMILES | CC[C@H](C)C[C@@]12CCCC[C@@H]1C2 |
| SMILES | CC[C@@H](C[C@]12CCCC[C@@H]2C1)C |
| Gibbs energy | -462.237004 |
| Thermal correction to Energy | 0.250386 |
| Thermal correction to Enthalpy | 0.25133 |
| Thermal correction to Gibbs energy | 0.203085 |
