| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C1CC2CC(=C)CC2C1 |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.33974 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.315805 |
| InChI | InChI=1/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12- |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.736002 |
| Input SMILES | CC(C)C1CC2CC(=C)CC2C1 |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12- |
| Total Energy | -465.724516 |
| Entropy | 1.695824D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.723572 |
| Standard InChI Key | InChIKey=OHDQEVUZGNCSKR-NEBACSHRSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2C[C@H](C[C@H]2C1)C(C)C |
| SMILES | C[C@@H]1C[C@@H]2[C@H](C1)C[C@@H](C2)C(C)C |
| Gibbs energy | -465.774133 |
| Thermal correction to Energy | 0.327291 |
| Thermal correction to Enthalpy | 0.328235 |
| Thermal correction to Gibbs energy | 0.277674 |
