| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C(C)=CC1C(C)CC1C |
| Molar mass | 166.17215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.84667 |
| Number of basis functions | 224 |
| Zero Point Vibrational Energy | 0.335873 |
| InChI | InChI=1/C12H24/c1-8(2)9(3)7-12-10(4)6-11(12)5/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12-/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -466.848489 |
| Input SMILES | CC(C)C(C)=CC1C(C)CC1C |
| Number of orbitals | 224 |
| Number of virtual orbitals | 177 |
| Standard InChI | InChI=1S/C12H24/c1-8(2)9(3)7-12-10(4)6-11(12)5/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12-/m0/s1 |
| Total Energy | -466.834465 |
| Entropy | 1.894751D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -466.833521 |
| Standard InChI Key | InChIKey=PAIMKQVFKDZGJX-YFKTTZPYSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](C)C[C@@H]1[C@H](C)C[C@@H]1C |
| SMILES | CC([C@H](C[C@@H]1[C@H](C)C[C@@H]1C)C)C |
| Gibbs energy | -466.890013 |
| Thermal correction to Energy | 0.349896 |
| Thermal correction to Enthalpy | 0.350841 |
| Thermal correction to Gibbs energy | 0.294348 |
