| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CC(=C)C(C1C)C2C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.00477 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.288013 |
| InChI | InChI=1/C12H22/c1-5-6-12-7-8(2)11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9+,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.534548 |
| Input SMILES | CC=CC12CC(=C)C(C1C)C2C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-5-6-12-7-8(2)11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9+,10+,11-,12+/m0/s1 |
| Total Energy | -464.522586 |
| Entropy | 1.685259D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.521642 |
| Standard InChI Key | InChIKey=KMOPXBCXZTYTMQ-MTVMDMGHSA-N |
| Final Isomeric SMILES | CCCC12C[C@H](C)C([C@H]1C)[C@H]2C |
| SMILES | CCC[C@]12C[C@@H]([C@H]([C@H]1C)[C@H]2C)C |
| Gibbs energy | -464.571888 |
| Thermal correction to Energy | 0.299974 |
| Thermal correction to Enthalpy | 0.300918 |
| Thermal correction to Gibbs energy | 0.250673 |
