| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CCCCC1(C)C2C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.82708 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.314212 |
| InChI | InChI=1/C12H22/c1-4-7-12-9-6-5-8-11(12,3)10(12)2/h10H,4-9H2,1-3H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.703362 |
| Input SMILES | CC=CC12CCCCC1(C)C2C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-4-7-12-9-6-5-8-11(12,3)10(12)2/h10H,4-9H2,1-3H3/t10-,11-,12+/m1/s1 |
| Total Energy | -465.690996 |
| Entropy | 1.711957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.690051 |
| Standard InChI Key | InChIKey=YOOMSTHKBUOFED-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCC[C@@]12CCCC[C@]1(C)[C@H]2C |
| SMILES | CCC[C@]12CCCC[C@@]2([C@H]1C)C |
| Gibbs energy | -465.741093 |
| Thermal correction to Energy | 0.326578 |
| Thermal correction to Enthalpy | 0.327522 |
| Thermal correction to Gibbs energy | 0.27648 |
