| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(C)C1CC(C)(C)C#C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.94329 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.310948 |
| InChI | InChI=1/C12H24/c1-6-12(4,5)8-11-9(2)7-10(11)3/h9-11H,6-8H2,1-5H3/t9-,10+,11- |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.656108 |
| Input SMILES | CC1CC(C)C1CC(C)(C)C#C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H24/c1-6-12(4,5)8-11-9(2)7-10(11)3/h9-11H,6-8H2,1-5H3/t9-,10+,11- |
| Total Energy | -465.642964 |
| Entropy | 1.777461D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.64202 |
| Standard InChI Key | InChIKey=WGUYWJXOFBPNJH-JGPRNRPPSA-N |
| Final Isomeric SMILES | CCC(C)(C)C[C@@H]1[C@H](C)C[C@@H]1C |
| SMILES | CCC(C[C@@H]1[C@H](C)C[C@@H]1C)(C)C |
| Gibbs energy | -465.695015 |
| Thermal correction to Energy | 0.324093 |
| Thermal correction to Enthalpy | 0.325037 |
| Thermal correction to Gibbs energy | 0.272042 |
