| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12CCC(C=C1)C=C2C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.37048 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291089 |
| InChI | InChI=1/C12H22/c1-9(2)12-6-4-11(5-7-12)8-10(12)3/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.557996 |
| Input SMILES | CC(C)C12CCC(C=C1)C=C2C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-9(2)12-6-4-11(5-7-12)8-10(12)3/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m0/s1 |
| Total Energy | -464.547311 |
| Entropy | 1.567433D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.546367 |
| Standard InChI Key | InChIKey=BQGAHQLXDSNLJF-SDDRHHMPSA-N |
| Final Isomeric SMILES | CC(C)C12CCC(CC1)C[C@@H]2C |
| SMILES | CC([C@]12CC[C@H](CC1)C[C@@H]2C)C |
| Gibbs energy | -464.5931 |
| Thermal correction to Energy | 0.301774 |
| Thermal correction to Enthalpy | 0.302718 |
| Thermal correction to Gibbs energy | 0.255984 |
