| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC=C1CC2=CC=CC=C2C1 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.0891 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241554 |
| InChI | InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t10-,11-,12+ |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.32358 |
| Input SMILES | CCC=C1CC2=CC=CC=C2C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t10-,11-,12+ |
| Total Energy | -462.313378 |
| Entropy | 1.630790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.312434 |
| Standard InChI Key | InChIKey=ROGJZNBTUMKNHV-CNDDSTCGSA-N |
| Final Isomeric SMILES | CCC[C@H]1C[C@@H]2CCCC[C@@H]2C1 |
| SMILES | CCC[C@@H]1C[C@@H]2[C@H](C1)CCCC2 |
| Gibbs energy | -462.361056 |
| Thermal correction to Energy | 0.251756 |
| Thermal correction to Enthalpy | 0.2527 |
| Thermal correction to Gibbs energy | 0.204078 |
