| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC1=CC2CC(CC=C2)C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.10762 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267868 |
| InChI | InChI=1/C12H22/c1-2-4-10-7-11-5-3-6-12(8-10)9-11/h10-12H,2-9H2,1H3/t10-,11-,12+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.416672 |
| Input SMILES | C=CCC1=CC2CC(CC=C2)C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-2-4-10-7-11-5-3-6-12(8-10)9-11/h10-12H,2-9H2,1H3/t10-,11-,12+ |
| Total Energy | -463.406587 |
| Entropy | 1.591816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.405643 |
| Standard InChI Key | InChIKey=JDUNASVHHFUUOM-CNDDSTCGSA-N |
| Final Isomeric SMILES | CCCC1C[C@H]2CCC[C@@H](C1)C2 |
| SMILES | CCC[C@@H]1C[C@H]2CCC[C@@H](C1)C2 |
| Gibbs energy | -463.453103 |
| Thermal correction to Energy | 0.277954 |
| Thermal correction to Enthalpy | 0.278898 |
| Thermal correction to Gibbs energy | 0.231438 |
