| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC1CC2CC(C)=CC2=C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86325 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264367 |
| InChI | InChI=1/C12H22/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.419193 |
| Input SMILES | CC=CC1CC2CC(C)=CC2=C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12+ |
| Total Energy | -463.40859 |
| Entropy | 1.622841D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -463.407646 |
| Standard InChI Key | InChIKey=XAXUSPUUZMBZFR-BKUVIOGVSA-N |
| Final Isomeric SMILES | CCC[C@H]1C[C@H]2C[C@@H](C)C[C@H]2C1 |
| SMILES | CCC[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)C |
| Gibbs energy | -463.456031 |
| Thermal correction to Energy | 0.27497 |
| Thermal correction to Enthalpy | 0.275914 |
| Thermal correction to Gibbs energy | 0.227529 |
