| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C1=CC2=CC=CCC2=C1 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85044 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240607 |
| InChI | InChI=1/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12+ |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.281834 |
| Input SMILES | CC(C)C1=CC2=CC=CCC2=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12+ |
| Total Energy | -462.271399 |
| Entropy | 1.599262D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.270455 |
| Standard InChI Key | InChIKey=LMLWAZGWVVFEGX-GDNZZTSVSA-N |
| Final Isomeric SMILES | CC(C)[C@H]1C[C@H]2CCCC[C@H]2C1 |
| SMILES | CC([C@@H]1C[C@H]2[C@@H](C1)CCCC2)C |
| Gibbs energy | -462.318137 |
| Thermal correction to Energy | 0.251043 |
| Thermal correction to Enthalpy | 0.251987 |
| Thermal correction to Gibbs energy | 0.204305 |
