| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C12CC(C1)CCC21CC1 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.26926 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291128 |
| InChI | InChI=1/C12H20/c1-9(2)12-7-10(8-12)3-4-11(12)5-6-11/h9-10H,3-8H2,1-2H3/t10-,12+ |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.521269 |
| Input SMILES | CC(=C)C12CC(C1)CCC21CC1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H20/c1-9(2)12-7-10(8-12)3-4-11(12)5-6-11/h9-10H,3-8H2,1-2H3/t10-,12+ |
| Total Energy | -464.510798 |
| Entropy | 1.582626D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.509854 |
| Standard InChI Key | InChIKey=OHPAZPANLSAINN-KLPPZKSPSA-N |
| Final Isomeric SMILES | CC(C)C12CC(CCC13CC3)C2 |
| SMILES | CC([C@]12C[C@H](C1)CCC12CC1)C |
| Gibbs energy | -464.55704 |
| Thermal correction to Energy | 0.3016 |
| Thermal correction to Enthalpy | 0.302544 |
| Thermal correction to Gibbs energy | 0.255358 |
