| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC1CC1CC(C=C)C=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.2883 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.28547 |
| InChI | InChI=1/C12H24/c1-4-7-11-9-12(11)8-10(5-2)6-3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.514942 |
| Input SMILES | CC=CC1CC1CC(C=C)C=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-4-7-11-9-12(11)8-10(5-2)6-3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1 |
| Total Energy | -464.501601 |
| Entropy | 1.868221D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.500656 |
| Standard InChI Key | InChIKey=VJGPOLBQNPICPM-NWDGAFQWSA-N |
| Final Isomeric SMILES | CCC[C@H]1C[C@H]1CC(CC)CC |
| SMILES | CCC[C@H]1C[C@H]1CC(CC)CC |
| Gibbs energy | -464.556357 |
| Thermal correction to Energy | 0.298812 |
| Thermal correction to Enthalpy | 0.299756 |
| Thermal correction to Gibbs energy | 0.244055 |
