| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C=C)C(C)=C1CC(C)C=C1 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66951 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287109 |
| InChI | InChI=1/C12H24/c1-5-10(3)11(4)12-7-6-9(2)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.558335 |
| Input SMILES | CC(C=C)C(C)=C1CC(C)C=C1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-5-10(3)11(4)12-7-6-9(2)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1 |
| Total Energy | -464.545491 |
| Entropy | 1.815831D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.544547 |
| Standard InChI Key | InChIKey=OQTFFEYUMLLISS-YFKTTZPYSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@@H](C)[C@H]1CC[C@H](C)C1 |
| SMILES | CC[C@@H]([C@H]([C@H]1CC[C@@H](C1)C)C)C |
| Gibbs energy | -464.598686 |
| Thermal correction to Energy | 0.299953 |
| Thermal correction to Enthalpy | 0.300897 |
| Thermal correction to Gibbs energy | 0.246758 |
