| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CCC(CC1)(C2)C=C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.65321 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.315772 |
| InChI | InChI=1/C12H22/c1-3-5-12-8-6-11(4-2,10-12)7-9-12/h3-10H2,1-2H3/t11-,12+ |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.728465 |
| Input SMILES | CCCC12CCC(CC1)(C2)C=C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-3-5-12-8-6-11(4-2,10-12)7-9-12/h3-10H2,1-2H3/t11-,12+ |
| Total Energy | -465.71697 |
| Entropy | 1.667449D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.716025 |
| Standard InChI Key | InChIKey=XDJNTDXQWROFEA-TXEJJXNPSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC)(CC1)C2 |
| SMILES | CCC[C@]12CC[C@@](C2)(CC1)CC |
| Gibbs energy | -465.76574 |
| Thermal correction to Energy | 0.327268 |
| Thermal correction to Enthalpy | 0.328212 |
| Thermal correction to Gibbs energy | 0.278498 |
