| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12C=CC(CC1=C)C2=C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.35497 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.214042 |
| InChI | InChI=1/C12H22/c1-4-6-12-7-5-11(10(12)3)8-9(12)2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.050296 |
| Input SMILES | CC#CC12C=CC(CC1=C)C2=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H22/c1-4-6-12-7-5-11(10(12)3)8-9(12)2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+/m0/s1 |
| Total Energy | -461.039819 |
| Entropy | 1.631360D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.038875 |
| Standard InChI Key | InChIKey=QTIHIJCISWRURR-WHOHXGKFSA-N |
| Final Isomeric SMILES | CCC[C@@]12CC[C@@H](C[C@@H]1C)[C@H]2C |
| SMILES | CCC[C@@]12CC[C@H]([C@H]2C)C[C@@H]1C |
| Gibbs energy | -461.087514 |
| Thermal correction to Energy | 0.224519 |
| Thermal correction to Enthalpy | 0.225463 |
| Thermal correction to Gibbs energy | 0.176824 |
