| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1=C)C=CC(C)=C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.14706 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287592 |
| InChI | InChI=1/C12H24/c1-9(2)5-6-12-7-10(3)11(4)8-12/h9-12H,5-8H2,1-4H3/t10-,11+,12- |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.562167 |
| Input SMILES | CC1CC(CC1=C)C=CC(C)=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-9(2)5-6-12-7-10(3)11(4)8-12/h9-12H,5-8H2,1-4H3/t10-,11+,12- |
| Total Energy | -464.549817 |
| Entropy | 1.768204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.548873 |
| Standard InChI Key | InChIKey=AGHIJPILGLUHOB-ZSBIGDGJSA-N |
| Final Isomeric SMILES | CC(C)CC[C@H]1C[C@H](C)[C@H](C)C1 |
| SMILES | CC(CC[C@@H]1C[C@H]([C@H](C1)C)C)C |
| Gibbs energy | -464.601592 |
| Thermal correction to Energy | 0.299941 |
| Thermal correction to Enthalpy | 0.300886 |
| Thermal correction to Gibbs energy | 0.248167 |
