| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C(/C=C2C(=O)OC(=N2)c3ccccc3F)\Br |
| Molar mass | 370.99572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.96853 |
| Number of basis functions | 382 |
| Zero Point Vibrational Energy | 0.265056 |
| InChI | InChI=1/C18H11BrFNO2/c19-13(10-12-6-2-1-3-7-12)11-16-18(22)23-17(21-16)14-8-4-5-9-15(14)20/h1-11H/b13-10-,16-11- |
| Number of occupied orbitals | 93 |
| Energy at 0K | -3561.256742 |
| Input SMILES | Br/C(=C\c1ccccc1)/C=C1N=C(OC1=O)c1ccccc1F |
| Number of orbitals | 382 |
| Number of virtual orbitals | 289 |
| Standard InChI | InChI=1S/C18H11BrFNO2/c19-13(10-12-6-2-1-3-7-12)11-16-18(22)23-17(21-16)14-8-4-5-9-15(14)20/h1-11H/b13-10-,16-11- |
| Total Energy | -3561.238915 |
| Entropy | 2.338689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3561.237971 |
| Standard InChI Key | InChIKey=RTPMDEIROFYVLT-OAPQASQTSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1C2=N/C(=C\C(Br)=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)O2 |
| SMILES | Br/C(=C\[C]1[CH][CH][CH][CH][CH]1)/C=C/1\N=C(OC1=O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -3561.307699 |
| Thermal correction to Energy | 0.282884 |
| Thermal correction to Enthalpy | 0.283828 |
| Thermal correction to Gibbs energy | 0.2141 |
