| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC12CCC=C1CCCC2 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.82926 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.292067 |
| InChI | InChI=1/C12H22/c1-2-8-12-9-4-3-6-11(12)7-5-10-12/h11H,2-10H2,1H3/t11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.569265 |
| Input SMILES | C=CCC12CCC=C1CCCC2 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-2-8-12-9-4-3-6-11(12)7-5-10-12/h11H,2-10H2,1H3/t11-,12+/m0/s1 |
| Total Energy | -464.558507 |
| Entropy | 1.617407D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.557563 |
| Standard InChI Key | InChIKey=AMBWMXVBCOTXFB-NWDGAFQWSA-N |
| Final Isomeric SMILES | CCC[C@]12CCCC[C@H]1CCC2 |
| SMILES | CCC[C@@]12CCCC[C@H]2CCC1 |
| Gibbs energy | -464.605786 |
| Thermal correction to Energy | 0.302826 |
| Thermal correction to Enthalpy | 0.30377 |
| Thermal correction to Gibbs energy | 0.255547 |
