| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)=C1CC2C(CC#C)C2C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.52939 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263002 |
| InChI | InChI=1/C12H22/c1-4-5-10-11-6-9(8(2)3)7-12(10)11/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12- |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.36012 |
| Input SMILES | CC(C)=C1CC2C(CC#C)C2C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-4-5-10-11-6-9(8(2)3)7-12(10)11/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12- |
| Total Energy | -463.348188 |
| Entropy | 1.725474D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.347244 |
| Standard InChI Key | InChIKey=YSHHPZRDKKVDJE-NEBACSHRSA-N |
| Final Isomeric SMILES | CCC[C@H]1[C@H]2C[C@@H](C[C@@H]12)C(C)C |
| SMILES | CCC[C@@H]1[C@H]2[C@@H]1C[C@@H](C2)C(C)C |
| Gibbs energy | -463.398689 |
| Thermal correction to Energy | 0.274934 |
| Thermal correction to Enthalpy | 0.275878 |
| Thermal correction to Gibbs energy | 0.224433 |
