| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C1CC2=C(C1)CCCC2 |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.95307 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.316553 |
| InChI | InChI=1/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12+ |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.753798 |
| Input SMILES | CC(C)C1CC2=C(C1)CCCC2 |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12+ |
| Total Energy | -465.742455 |
| Entropy | 1.652188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.741511 |
| Standard InChI Key | InChIKey=LMLWAZGWVVFEGX-GDNZZTSVSA-N |
| Final Isomeric SMILES | CC(C)[C@H]1C[C@H]2CCCC[C@H]2C1 |
| SMILES | CC([C@@H]1C[C@H]2[C@@H](C1)CCCC2)C |
| Gibbs energy | -465.790771 |
| Thermal correction to Energy | 0.327896 |
| Thermal correction to Enthalpy | 0.328841 |
| Thermal correction to Gibbs energy | 0.279581 |
