| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC(C(C=C)C#C)C1CC1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.98273 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.259886 |
| InChI | InChI=1/C12H24/c1-4-7-12(11-8-9-11)10(5-2)6-3/h10-12H,4-9H2,1-3H3/t12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.32849 |
| Input SMILES | CC=CC(C(C=C)C#C)C1CC1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-4-7-12(11-8-9-11)10(5-2)6-3/h10-12H,4-9H2,1-3H3/t12-/m0/s1 |
| Total Energy | -463.315508 |
| Entropy | 1.810867D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.314564 |
| Standard InChI Key | InChIKey=SVSZRFFOXOBCMA-LBPRGKRZSA-N |
| Final Isomeric SMILES | CCC[C@@H](C(CC)CC)C1CC1 |
| SMILES | CCC[C@H](C1CC1)C(CC)CC |
| Gibbs energy | -463.368555 |
| Thermal correction to Energy | 0.272868 |
| Thermal correction to Enthalpy | 0.273812 |
| Thermal correction to Gibbs energy | 0.219821 |
