| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)n2c(c(cn2)C(=O)[C@@H](C#N)c3ccccn3)n4cccc4)F |
| Molar mass | 371.11824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02705 |
| Number of basis functions | 448 |
| Zero Point Vibrational Energy | 0.336587 |
| InChI | InChI=1/C21H14FN5O/c22-17-7-1-2-9-19(17)27-21(26-11-5-6-12-26)16(14-25-27)20(28)15(13-23)18-8-3-4-10-24-18/h1-12,14-15H/t15-/m0/s1 |
| Number of occupied orbitals | 96 |
| Energy at 0K | -1249.533779 |
| Input SMILES | N#C[C@H](C(=O)c1cnn(c1n1cccc1)c1ccccc1F)c1ccccn1 |
| Number of orbitals | 448 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C21H14FN5O/c22-17-7-1-2-9-19(17)27-21(26-11-5-6-12-26)16(14-25-27)20(28)15(13-23)18-8-3-4-10-24-18/h1-12,14-15H/t15-/m0/s1 |
| Total Energy | -1249.51241 |
| Entropy | 2.622137D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1249.511466 |
| Standard InChI Key | InChIKey=PBMGHOJYOQTHQM-HNNXBMFYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1N2[N][CH][C]([C]2n3cccc3)C(=O)[C@@H](C#N)[C]4[CH][CH][CH][CH][N]4 |
| SMILES | N#C[C@H](C(=O)[C]1[CH][N][N@]([C]1N1C=[CH][CH]=C1)[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1249.589645 |
| Thermal correction to Energy | 0.357956 |
| Thermal correction to Enthalpy | 0.3589 |
| Thermal correction to Gibbs energy | 0.280721 |
