| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(o1)C)[C@H](C)Nc2cc(c(c(c2)F)F)F |
| Molar mass | 269.10275 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8657 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.274311 |
| InChI | InChI=1/C14H14F3NO/c1-7-4-11(9(3)19-7)8(2)18-10-5-12(15)14(17)13(16)6-10/h4-6,8,18H,1-3H3/t8-/m0/s1 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -965.613054 |
| Input SMILES | Cc1oc(c(c1)[C@@H](Nc1cc(F)c(c(c1)F)F)C)C |
| Number of orbitals | 313 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C14H14F3NO/c1-7-4-11(9(3)19-7)8(2)18-10-5-12(15)14(17)13(16)6-10/h4-6,8,18H,1-3H3/t8-/m0/s1 |
| Total Energy | -965.595599 |
| Entropy | 2.199866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -965.594655 |
| Standard InChI Key | InChIKey=RVAKBDLPEGYZJD-QMMMGPOBSA-N |
| Final Isomeric SMILES | C[C@H](N[C]1[CH][C](F)[C](F)[C](F)[CH]1)c2cc(C)oc2C |
| SMILES | C[C@@H]([C]1[CH]=C(OC=1C)C)N[C]1[CH][C]([C]([C]([CH]1)F)F)F |
| Gibbs energy | -965.660244 |
| Thermal correction to Energy | 0.291766 |
| Thermal correction to Enthalpy | 0.29271 |
| Thermal correction to Gibbs energy | 0.227121 |
