| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CC=CC(C1)C=CC2 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.4298 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.26694 |
| InChI | InChI=1/C12H22/c1-2-7-12-8-3-5-11(10-12)6-4-9-12/h11H,2-10H2,1H3/t11-,12+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.414332 |
| Input SMILES | CC=CC12CC=CC(C1)C=CC2 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-2-7-12-8-3-5-11(10-12)6-4-9-12/h11H,2-10H2,1H3/t11-,12+ |
| Total Energy | -463.404043 |
| Entropy | 1.578065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.403099 |
| Standard InChI Key | InChIKey=HVFBDKDODMUIMW-TXEJJXNPSA-N |
| Final Isomeric SMILES | CCCC12CCCC(CCC1)C2 |
| SMILES | CCC[C@]12CCC[C@@H](C2)CCC1 |
| Gibbs energy | -463.450149 |
| Thermal correction to Energy | 0.277228 |
| Thermal correction to Enthalpy | 0.278172 |
| Thermal correction to Gibbs energy | 0.231123 |
