| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C12CC=CCC1C2(C)C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.24668 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.288514 |
| InChI | InChI=1/C12H22/c1-9(2)12-8-6-5-7-10(12)11(12,3)4/h9-10H,5-8H2,1-4H3/t10-,12+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.545155 |
| Input SMILES | CC(=C)C12CC=CCC1C2(C)C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-9(2)12-8-6-5-7-10(12)11(12,3)4/h9-10H,5-8H2,1-4H3/t10-,12+/m1/s1 |
| Total Energy | -464.533386 |
| Entropy | 1.652390D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.532441 |
| Standard InChI Key | InChIKey=RDCFBDVSIKDNOP-PWSUYJOCSA-N |
| Final Isomeric SMILES | CC(C)[C@@]12CCCC[C@@H]1C2(C)C |
| SMILES | CC([C@@]12CCCC[C@@H]1C2(C)C)C |
| Gibbs energy | -464.581707 |
| Thermal correction to Energy | 0.300284 |
| Thermal correction to Enthalpy | 0.301228 |
| Thermal correction to Gibbs energy | 0.251963 |
