| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1[C@@H](C2CCC2)O)Cl)Cl |
| Molar mass | 230.02652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.31496 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.221531 |
| InChI | InChI=1/C11H12Cl2O/c12-9-5-4-8(6-10(9)13)11(14)7-2-1-3-7/h4-7,11,14H,1-3H2/t11-/m1/s1 |
| Number of occupied orbitals | 60 |
| Energy at 0K | -1417.102921 |
| Input SMILES | O[C@@H](c1ccc(c(c1)Cl)Cl)C1CCC1 |
| Number of orbitals | 242 |
| Number of virtual orbitals | 182 |
| Standard InChI | InChI=1S/C11H12Cl2O/c12-9-5-4-8(6-10(9)13)11(14)7-2-1-3-7/h4-7,11,14H,1-3H2/t11-/m1/s1 |
| Total Energy | -1417.090364 |
| Entropy | 1.824115D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1417.08942 |
| Standard InChI Key | InChIKey=ZZFRLWODMYCNMG-LLVKDONJSA-N |
| Final Isomeric SMILES | O[C@@H]([C]1[CH][CH][C](Cl)[C](Cl)[CH]1)C2CCC2 |
| SMILES | O[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)Cl)C1CCC1 |
| Gibbs energy | -1417.143806 |
| Thermal correction to Energy | 0.234088 |
| Thermal correction to Enthalpy | 0.235033 |
| Thermal correction to Gibbs energy | 0.180646 |
