| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC=C1C=CCC(C)=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.23985 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287521 |
| InChI | InChI=1/C12H24/c1-10(2)6-4-8-12-9-5-7-11(12)3/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.563933 |
| Input SMILES | CC1CCC=C1C=CCC(C)=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-10(2)6-4-8-12-9-5-7-11(12)3/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1 |
| Total Energy | -464.551303 |
| Entropy | 1.809224D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.550359 |
| Standard InChI Key | InChIKey=YWCSZNJUSYMHHA-RYUDHWBXSA-N |
| Final Isomeric SMILES | CC(C)CCC[C@H]1CCC[C@@H]1C |
| SMILES | CC(CCC[C@H]1CCC[C@@H]1C)C |
| Gibbs energy | -464.604301 |
| Thermal correction to Energy | 0.300151 |
| Thermal correction to Enthalpy | 0.301095 |
| Thermal correction to Gibbs energy | 0.247153 |
