| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC[C@@H](c1ccc(c(c1)Cl)F)O |
| Molar mass | 212.04042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.33972 |
| Number of basis functions | 234 |
| Zero Point Vibrational Energy | 0.195943 |
| InChI | InChI=1/C11H10ClFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11,14H,4H2,1H3/t11-/m0/s1 |
| Number of occupied orbitals | 55 |
| Energy at 0K | -1055.892677 |
| Input SMILES | CC#CC[C@@H](c1ccc(c(c1)Cl)F)O |
| Number of orbitals | 234 |
| Number of virtual orbitals | 179 |
| Standard InChI | InChI=1S/C11H10ClFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7,11,14H,4H2,1H3/t11-/m0/s1 |
| Total Energy | -1055.879379 |
| Entropy | 1.913869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1055.878435 |
| Standard InChI Key | InChIKey=LLLFQKAVOGPXHJ-NSHDSACASA-N |
| Final Isomeric SMILES | CC#CC[C@H](O)[C]1[CH][CH][C](F)[C](Cl)[CH]1 |
| SMILES | CC#CC[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)F)O |
| Gibbs energy | -1055.935497 |
| Thermal correction to Energy | 0.209241 |
| Thermal correction to Enthalpy | 0.210185 |
| Thermal correction to Gibbs energy | 0.153122 |
