| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12C=CCCC1CC2C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.30328 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264989 |
| InChI | InChI=1/C12H22/c1-3-7-12-8-5-4-6-11(12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.378864 |
| Input SMILES | CC#CC12C=CCCC1CC2C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-7-12-8-5-4-6-11(12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -463.368325 |
| Entropy | 1.597350D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -463.367381 |
| Standard InChI Key | InChIKey=NFUXSTWESPWBOL-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCC[C@@]12CCCC[C@@H]1C[C@H]2C |
| SMILES | CCC[C@]12CCCC[C@@H]2C[C@H]1C |
| Gibbs energy | -463.415006 |
| Thermal correction to Energy | 0.275528 |
| Thermal correction to Enthalpy | 0.276472 |
| Thermal correction to Gibbs energy | 0.228846 |
