| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12C=CC(C)C1CC2C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.19498 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263376 |
| InChI | InChI=1/C12H22/c1-4-6-12-7-5-9(2)11(12)8-10(12)3/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.376919 |
| Input SMILES | CC#CC12C=CC(C)C1CC2C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-4-6-12-7-5-9(2)11(12)8-10(12)3/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1 |
| Total Energy | -463.365952 |
| Entropy | 1.632232D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -463.365007 |
| Standard InChI Key | InChIKey=ZNQYBIKMRMTGEI-WYUUTHIRSA-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@H]1C)C |
| Gibbs energy | -463.413672 |
| Thermal correction to Energy | 0.274344 |
| Thermal correction to Enthalpy | 0.275288 |
| Thermal correction to Gibbs energy | 0.226623 |
