| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CC(C)C3C=CC1C23 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.52177 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265775 |
| InChI | InChI=1/C12H20/c1-3-6-12-7-8(2)9-4-5-10(12)11(9)12/h8-11H,3-7H2,1-2H3/t8-,9-,10-,11+,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.395752 |
| Input SMILES | CC=CC12CC(C)C3C=CC1C23 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H20/c1-3-6-12-7-8(2)9-4-5-10(12)11(9)12/h8-11H,3-7H2,1-2H3/t8-,9-,10-,11+,12-/m1/s1 |
| Total Energy | -463.385395 |
| Entropy | 1.580781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.384451 |
| Standard InChI Key | InChIKey=DJKJHLHYKSQHNI-PZWNZHSQSA-N |
| Final Isomeric SMILES | CCC[C@@]12C[C@@H](C)[C@H]3CC[C@@H]1[C@@H]23 |
| SMILES | CCC[C@]12C[C@H]([C@@H]3[C@H]1[C@H]2CC3)C |
| Gibbs energy | -463.431582 |
| Thermal correction to Energy | 0.276133 |
| Thermal correction to Enthalpy | 0.277077 |
| Thermal correction to Gibbs energy | 0.229946 |
