| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12CC1CC(C=C)=CC2 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19877 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.289389 |
| InChI | InChI=1/C12H22/c1-4-10-5-6-12(9(2)3)8-11(12)7-10/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.553376 |
| Input SMILES | CC(C)C12CC1CC(C=C)=CC2 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-4-10-5-6-12(9(2)3)8-11(12)7-10/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m1/s1 |
| Total Energy | -464.541782 |
| Entropy | 1.665605D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.540837 |
| Standard InChI Key | InChIKey=UDFXEANQMLVJNC-UTUOFQBUSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC[C@]2(C[C@H]2C1)C(C)C |
| SMILES | CC[C@@H]1CC[C@@]2([C@H](C1)C2)C(C)C |
| Gibbs energy | -464.590497 |
| Thermal correction to Energy | 0.300983 |
| Thermal correction to Enthalpy | 0.301927 |
| Thermal correction to Gibbs energy | 0.252268 |
