| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1[C@H](OC(=N1)c2ccncc2)c3ccccc3F |
| Molar mass | 257.09644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12665 |
| Number of basis functions | 309 |
| Zero Point Vibrational Energy | 0.258877 |
| InChI | InChI=1/C14H12FN3O/c1-18-14(11-4-2-3-5-12(11)15)19-13(17-18)10-6-8-16-9-7-10/h2-9,14H,1H3/t14-/m1/s1 |
| Number of occupied orbitals | 67 |
| Energy at 0K | -874.489728 |
| Input SMILES | CN1N=C(O[C@@H]1c1ccccc1F)c1ccncc1 |
| Number of orbitals | 309 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C14H12FN3O/c1-18-14(11-4-2-3-5-12(11)15)19-13(17-18)10-6-8-16-9-7-10/h2-9,14H,1H3/t14-/m1/s1 |
| Total Energy | -874.475427 |
| Entropy | 1.989569D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -874.474482 |
| Standard InChI Key | InChIKey=XMEPQIBLZBGBTL-CQSZACIVSA-N |
| Final Isomeric SMILES | CN1N=C(O[C@@H]1[C]2[CH][CH][CH][CH][C]2F)[C]3[CH][CH][N][CH][CH]3 |
| SMILES | CN1N=C(O[C@@H]1[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -874.533801 |
| Thermal correction to Energy | 0.273178 |
| Thermal correction to Enthalpy | 0.274122 |
| Thermal correction to Gibbs energy | 0.214803 |
