| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(C=C1)C(C#C)=C(C)C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.46299 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.26151 |
| InChI | InChI=1/C12H24/c1-5-12(9(2)3)11-7-6-10(4)8-11/h9-12H,5-8H2,1-4H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.375533 |
| Input SMILES | CC1CC(C=C1)C(C#C)=C(C)C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-5-12(9(2)3)11-7-6-10(4)8-11/h9-12H,5-8H2,1-4H3/t10-,11-,12+/m1/s1 |
| Total Energy | -463.362919 |
| Entropy | 1.783062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.361975 |
| Standard InChI Key | InChIKey=YMOZDSMRYLELMK-UTUOFQBUSA-N |
| Final Isomeric SMILES | CC[C@@H](C(C)C)[C@@H]1CC[C@@H](C)C1 |
| SMILES | CC[C@H]([C@@H]1CC[C@H](C1)C)C(C)C |
| Gibbs energy | -463.415137 |
| Thermal correction to Energy | 0.274124 |
| Thermal correction to Enthalpy | 0.275068 |
| Thermal correction to Gibbs energy | 0.221906 |
