| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CCC1CC1C#CC1CC1 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.68723 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.237506 |
| InChI | InChI=1/C12H22/c1-2-3-4-11-9-12(11)8-7-10-5-6-10/h10-12H,2-9H2,1H3/t11-,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.158289 |
| Input SMILES | CC#CCC1CC1C#CC1CC1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-2-3-4-11-9-12(11)8-7-10-5-6-10/h10-12H,2-9H2,1H3/t11-,12+/m0/s1 |
| Total Energy | -462.146588 |
| Entropy | 1.792688D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -462.145644 |
| Standard InChI Key | InChIKey=AXPXICNSXWROPN-NWDGAFQWSA-N |
| Final Isomeric SMILES | CCCC[C@H]1C[C@H]1CCC2CC2 |
| SMILES | CCCC[C@H]1C[C@H]1CCC1CC1 |
| Gibbs energy | -462.199093 |
| Thermal correction to Energy | 0.249206 |
| Thermal correction to Enthalpy | 0.25015 |
| Thermal correction to Gibbs energy | 0.196701 |
