| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC1CC2CC=CC(C1)C2 |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.36396 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.318562 |
| 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 | 46 |
| Energy at 0K | -465.734492 |
| Input SMILES | CCCC1CC2CC=CC(C1)C2 |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| 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 | -465.723738 |
| Entropy | 1.620761D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.722794 |
| Standard InChI Key | InChIKey=JDUNASVHHFUUOM-ZSBIGDGJSA-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 | -465.771117 |
| Thermal correction to Energy | 0.329316 |
| Thermal correction to Enthalpy | 0.33026 |
| Thermal correction to Gibbs energy | 0.281937 |
