| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CCC(C)C1C2C=C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.24423 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.313555 |
| InChI | InChI=1/C12H22/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.700066 |
| Input SMILES | CCCC12CCC(C)C1C2C=C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12-/m1/s1 |
| Total Energy | -465.687575 |
| Entropy | 1.749757D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.686631 |
| Standard InChI Key | InChIKey=GJUAZWSJYLMMAA-WISYIIOYSA-N |
| Final Isomeric SMILES | CCC[C@]12CC[C@@H](C)[C@H]1[C@H]2CC |
| SMILES | CCC[C@@]12CC[C@H]([C@H]2[C@H]1CC)C |
| Gibbs energy | -465.7388 |
| Thermal correction to Energy | 0.326045 |
| Thermal correction to Enthalpy | 0.32699 |
| Thermal correction to Gibbs energy | 0.274821 |
