| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C12C=CC(C=C1)C2(C)C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.62353 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263021 |
| InChI | InChI=1/C12H22/c1-9(2)12-7-5-10(6-8-12)11(12,3)4/h9-10H,5-8H2,1-4H3/t10-,12+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.360881 |
| Input SMILES | CC(=C)C12C=CC(C=C1)C2(C)C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-9(2)12-7-5-10(6-8-12)11(12,3)4/h9-10H,5-8H2,1-4H3/t10-,12+ |
| Total Energy | -463.349929 |
| Entropy | 1.656918D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.348985 |
| Standard InChI Key | InChIKey=WSECRVIOIOOQHB-KLPPZKSPSA-N |
| Final Isomeric SMILES | CC(C)C12CCC(CC1)C2(C)C |
| SMILES | CC([C@]12CC[C@@H](C2(C)C)CC1)C |
| Gibbs energy | -463.398386 |
| Thermal correction to Energy | 0.273973 |
| Thermal correction to Enthalpy | 0.274917 |
| Thermal correction to Gibbs energy | 0.225517 |
