| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCn1cc(c2c1cccc2)/C(=C(/C#N)\C(=O)Nc3ccc(cc3F)F)/[O-] |
| Molar mass | 378.10541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48963 |
| Number of basis functions | 448 |
| Zero Point Vibrational Energy | 0.330399 |
| InChI | InChI=1/C21H14F2N3O2/c1-2-9-26-12-16(14-5-3-4-6-19(14)26)20(27)15(11-24)21(28)25-18-8-7-13(22)10-17(18)23/h2-8,10,12H,1,9H2,(H,25,28)/f/h25H |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1315.029272 |
| Input SMILES | C=CCn1cc(c2c1cccc2)/C(=C(\C(=O)Nc1ccc(cc1F)F)/C#N)/[O-] |
| Number of orbitals | 448 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C21H14F2N3O2/c1-2-9-26-12-16(14-5-3-4-6-19(14)26)20(27)15(11-24)21(28)25-18-8-7-13(22)10-17(18)23/h2-8,10,12H,1,9H2,(H,25,28) |
| Total Energy | -1315.00649 |
| Entropy | 2.699648D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1315.005546 |
| Standard InChI Key | InChIKey=JNNVDRXAMGPYJA-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](NC(=O)[C](C#N)C(=O)C2=CN(CC=C)[C]3[CH][CH][CH][CH][C]23)[C](F)[CH]1 |
| SMILES | C=CCN1C=[C]([C]2[C]1[CH][CH][CH][CH]2)[C]([C]([C](=O)N[C]1[CH][CH][C]([CH][C]1F)F)C#N)=O |
| Gibbs energy | -1315.086036 |
| Thermal correction to Energy | 0.35318 |
| Thermal correction to Enthalpy | 0.354125 |
| Thermal correction to Gibbs energy | 0.273635 |
