| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12C(C)C(CC1=C)C2C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.39852 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.313461 |
| InChI | InChI=1/C12H22/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+,12-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.69774 |
| Input SMILES | CCCC12C(C)C(CC1=C)C2C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+,12-/m1/s1 |
| Total Energy | -465.685493 |
| Entropy | 1.708737D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.684549 |
| Standard InChI Key | InChIKey=ZJGYRTBYRHVHIY-LDMBFOFVSA-N |
| Final Isomeric SMILES | CCCC12[C@H](C)CC([C@@H]1C)[C@H]2C |
| SMILES | CCC[C@]12[C@H](C)C[C@H]([C@@H]1C)[C@H]2C |
| Gibbs energy | -465.735495 |
| Thermal correction to Energy | 0.325708 |
| Thermal correction to Enthalpy | 0.326652 |
| Thermal correction to Gibbs energy | 0.275706 |
