| 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 | 14.04423 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.286735 |
| InChI | InChI=1/C12H24/c1-6-12(4,5)11-7-9(2)10(3)8-11/h9-11H,6-8H2,1-5H3/t9-,10+,11- |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.530954 |
| Input SMILES | CC1CC(CC1=C)C(C)(C)C#C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-6-12(4,5)11-7-9(2)10(3)8-11/h9-11H,6-8H2,1-5H3/t9-,10+,11- |
| Total Energy | -464.51857 |
| Entropy | 1.726178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.517626 |
| Standard InChI Key | InChIKey=CCLHCLPWDDXMCA-JGPRNRPPSA-N |
| Final Isomeric SMILES | CCC(C)(C)[C@H]1C[C@H](C)[C@H](C)C1 |
| SMILES | CCC([C@@H]1C[C@H]([C@H](C1)C)C)(C)C |
| Gibbs energy | -464.569092 |
| Thermal correction to Energy | 0.299119 |
| Thermal correction to Enthalpy | 0.300063 |
| Thermal correction to Gibbs energy | 0.248597 |
