| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC1=CC2C(C)C=CC2=C1 |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56147 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.214842 |
| InChI | InChI=1/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.079034 |
| Input SMILES | CC#CC1=CC2C(C)C=CC2=C1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12-/m0/s1 |
| Total Energy | -461.068365 |
| Entropy | 1.687406D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.067421 |
| Standard InChI Key | InChIKey=QIAKXGMNHWUNHP-USZNOCQGSA-N |
| Final Isomeric SMILES | CCC[C@@H]1C[C@@H]2CC[C@H](C)[C@@H]2C1 |
| SMILES | CCC[C@H]1C[C@@H]2[C@H](C1)CC[C@@H]2C |
| Gibbs energy | -461.117731 |
| Thermal correction to Energy | 0.225511 |
| Thermal correction to Enthalpy | 0.226455 |
| Thermal correction to Gibbs energy | 0.176145 |
