| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CC/C(=C(\C#N)/C(=O)Nc2ccccc2F)/[O-])OC(F)(F)F |
| Molar mass | 393.08623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97507 |
| Number of basis functions | 446 |
| Zero Point Vibrational Energy | 0.31333 |
| InChI | InChI=1/C19H13F4N2O3/c20-14-6-2-3-7-15(14)25-18(27)13(11-24)16(26)10-9-12-5-1-4-8-17(12)28-19(21,22)23/h1-8H,9-10H2,(H,25,27)/f/h25H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1458.076811 |
| Input SMILES | N#C/C(=C(\CCc1ccccc1OC(F)(F)F)/[O-])/C(=O)Nc1ccccc1F |
| Number of orbitals | 446 |
| Number of virtual orbitals | 345 |
| Standard InChI | InChI=1S/C19H13F4N2O3/c20-14-6-2-3-7-15(14)25-18(27)13(11-24)16(26)10-9-12-5-1-4-8-17(12)28-19(21,22)23/h1-8H,9-10H2,(H,25,27) |
| Total Energy | -1458.053531 |
| Entropy | 2.799363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1458.052586 |
| Standard InChI Key | InChIKey=UFBHQUCLJDWJQC-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1NC(=O)[C](C#N)C(=O)CC[C]2[CH][CH][CH][CH][C]2OC(F)(F)F |
| SMILES | N#C[C]([C](=O)N[C]1[CH][CH][CH][CH][C]1F)[C](=O)CC[C]1[CH][CH][CH][CH][C]1OC(F)(F)F |
| Gibbs energy | -1458.136049 |
| Thermal correction to Energy | 0.336611 |
| Thermal correction to Enthalpy | 0.337555 |
| Thermal correction to Gibbs energy | 0.254093 |
