| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(=CC(C=C)C=C)C=C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80067 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262355 |
| InChI | InChI=1/C12H24/c1-4-11(5-2)9-12-7-6-10(3)8-12/h10-12H,4-9H2,1-3H3/t10-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.391326 |
| Input SMILES | CC1CC(=CC(C=C)C=C)C=C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-4-11(5-2)9-12-7-6-10(3)8-12/h10-12H,4-9H2,1-3H3/t10-,12-/m1/s1 |
| Total Energy | -463.379101 |
| Entropy | 1.793694D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.378157 |
| Standard InChI Key | InChIKey=QQSGVNSEMYYRJJ-ZYHUDNBSSA-N |
| Final Isomeric SMILES | CCC(CC)C[C@@H]1CC[C@@H](C)C1 |
| SMILES | CCC(C[C@@H]1CC[C@H](C1)C)CC |
| Gibbs energy | -463.431636 |
| Thermal correction to Energy | 0.27458 |
| Thermal correction to Enthalpy | 0.275525 |
| Thermal correction to Gibbs energy | 0.222046 |
