| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CC(CC=C1C)C2C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.70109 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263985 |
| InChI | InChI=1/C12H22/c1-4-7-12-8-11(10(12)3)6-5-9(12)2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.374577 |
| Input SMILES | CC#CC12CC(CC=C1C)C2C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-4-7-12-8-11(10(12)3)6-5-9(12)2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1 |
| Total Energy | -463.362887 |
| Entropy | 1.739762D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.361943 |
| Standard InChI Key | InChIKey=BCGWGOFZHIFWHW-DDHJBXDOSA-N |
| Final Isomeric SMILES | CCC[C@@]12C[C@@H](CC[C@H]1C)[C@H]2C |
| SMILES | CCC[C@@]12C[C@H]([C@H]2C)CC[C@H]1C |
| Gibbs energy | -463.413814 |
| Thermal correction to Energy | 0.275674 |
| Thermal correction to Enthalpy | 0.276618 |
| Thermal correction to Gibbs energy | 0.224748 |
