| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C12CC(=C)C3C(C=C1)C23 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.2502 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240643 |
| InChI | InChI=1/C12H20/c1-7(2)12-5-4-9-10(11(9)12)8(3)6-12/h7-11H,4-6H2,1-3H3/t8-,9+,10-,11+,12-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.227875 |
| Input SMILES | CC(=C)C12CC(=C)C3C(C=C1)C23 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H20/c1-7(2)12-5-4-9-10(11(9)12)8(3)6-12/h7-11H,4-6H2,1-3H3/t8-,9+,10-,11+,12-/m0/s1 |
| Total Energy | -462.218261 |
| Entropy | 1.525574D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.217317 |
| Standard InChI Key | InChIKey=SWDZXEAHYUBUTN-MJDLHHQISA-N |
| Final Isomeric SMILES | CC(C)[C@]12CC[C@@H]3[C@H]([C@@H](C)C1)[C@H]23 |
| SMILES | C[C@H]1C[C@]2([C@H]3[C@@H]1[C@H]3CC2)C(C)C |
| Gibbs energy | -462.262802 |
| Thermal correction to Energy | 0.250257 |
| Thermal correction to Enthalpy | 0.251201 |
| Thermal correction to Gibbs energy | 0.205717 |
