| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2cccnc2c(c1)Oc3cccc(c3C4=[NH+]CCN4)F |
| Molar mass | 308.11992 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.365 |
| Number of basis functions | 375 |
| Zero Point Vibrational Energy | 0.324704 |
| InChI | InChI=1/C18H15FN3O/c19-13-6-2-7-14(16(13)18-21-10-11-22-18)23-15-8-1-4-12-5-3-9-20-17(12)15/h1-9,21-22H,10-11H2 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1027.523939 |
| Input SMILES | Fc1cccc(c1C1=[NH+]CCN1)Oc1cccc2c1nccc2 |
| Number of orbitals | 375 |
| Number of virtual orbitals | 295 |
| Standard InChI | InChI=1S/C18H15FN3O/c19-13-6-2-7-14(16(13)18-21-10-11-22-18)23-15-8-1-4-12-5-3-9-20-17(12)15/h1-9,21-22H,10-11H2 |
| Total Energy | -1027.507324 |
| Entropy | 2.115781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1027.50638 |
| Standard InChI Key | InChIKey=HFLQBVRBNJMRKM-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][C](OC2=CC=C[C]3C=C[CH][N][C]23)[C]1[C]4NCCN4 |
| SMILES | F[C]1[CH][CH][CH][C]([C]1[C]1[NH]CC[NH]1)O[C]1=[CH][CH]=[CH][C]2[C]1[N][CH][CH]=[CH]2 |
| Gibbs energy | -1027.569462 |
| Thermal correction to Energy | 0.341319 |
| Thermal correction to Enthalpy | 0.342263 |
| Thermal correction to Gibbs energy | 0.279181 |
