| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC12CC(C=CC1)C2C=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.67932 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265263 |
| InChI | InChI=1/C12H22/c1-3-7-12-8-5-6-10(9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.373739 |
| Input SMILES | C=CCC12CC(C=CC1)C2C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-7-12-8-5-6-10(9-12)11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -463.363058 |
| Entropy | 1.626933D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.362114 |
| Standard InChI Key | InChIKey=JCUJBDPEWJXVLJ-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCC[C@]12CCC[C@H](C1)[C@H]2CC |
| SMILES | CCC[C@]12CCC[C@H](C1)[C@H]2CC |
| Gibbs energy | -463.410621 |
| Thermal correction to Energy | 0.275944 |
| Thermal correction to Enthalpy | 0.276889 |
| Thermal correction to Gibbs energy | 0.228382 |
