| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1=C)C=C(C)C=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.12774 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287707 |
| InChI | InChI=1/C12H24/c1-5-9(2)6-12-7-10(3)11(4)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.558161 |
| Input SMILES | CC1CC(CC1=C)C=C(C)C=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-5-9(2)6-12-7-10(3)11(4)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1 |
| Total Energy | -464.545723 |
| Entropy | 1.778467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.544779 |
| Standard InChI Key | InChIKey=BVACRELVQCFOQV-WISYIIOYSA-N |
| Final Isomeric SMILES | CC[C@@H](C)C[C@H]1C[C@H](C)[C@H](C)C1 |
| SMILES | CC[C@H](C[C@@H]1C[C@H]([C@H](C1)C)C)C |
| Gibbs energy | -464.597804 |
| Thermal correction to Energy | 0.300145 |
| Thermal correction to Enthalpy | 0.301089 |
| Thermal correction to Gibbs energy | 0.248064 |
