| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12C(CCC1C)C2C=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.77892 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.288653 |
| InChI | InChI=1/C12H22/c1-4-8-12-9(3)6-7-11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.537426 |
| Input SMILES | CC=CC12C(CCC1C)C2C=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-4-8-12-9(3)6-7-11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1 |
| Total Energy | -464.525286 |
| Entropy | 1.730572D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.524342 |
| Standard InChI Key | InChIKey=WYRULKJADFHTNB-WISYIIOYSA-N |
| Final Isomeric SMILES | CCC[C@]12[C@H](C)CC[C@H]1[C@H]2CC |
| SMILES | CCC[C@@]12[C@H](C)CC[C@H]2[C@H]1CC |
| Gibbs energy | -464.575939 |
| Thermal correction to Energy | 0.300794 |
| Thermal correction to Enthalpy | 0.301738 |
| Thermal correction to Gibbs energy | 0.250141 |
