| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)C(=O)Nc2ccc(cc2F)F)C |
| Molar mass | 261.09652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1544 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.26568 |
| InChI | InChI=1/C15H13F2NO/c1-9-5-10(2)7-11(6-9)15(19)18-14-4-3-12(16)8-13(14)17/h3-8H,1-2H3,(H,18,19)/f/h18H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -903.54149 |
| Input SMILES | Fc1ccc(c(c1)F)NC(=O)c1cc(C)cc(c1)C |
| Number of orbitals | 311 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C15H13F2NO/c1-9-5-10(2)7-11(6-9)15(19)18-14-4-3-12(16)8-13(14)17/h3-8H,1-2H3,(H,18,19) |
| Total Energy | -903.525019 |
| Entropy | 2.193258D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -903.524075 |
| Standard InChI Key | InChIKey=IFZCDSZXLUKIMJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)C(=O)N[C]2[CH][CH][C](F)[CH][C]2F |
| SMILES | F[C]1[CH][CH][C]([C]([CH]1)F)NC(=O)[C]1[CH][C]([CH][C]([CH]1)C)C |
| Gibbs energy | -903.589467 |
| Thermal correction to Energy | 0.282151 |
| Thermal correction to Enthalpy | 0.283095 |
| Thermal correction to Gibbs energy | 0.217703 |
