| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)/N=N/c2cc(cc(c2O)Br)C |
| Molar mass | 318.03677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56717 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.288246 |
| InChI | InChI=1/C15H15BrN2O/c1-9-6-13(16)15(19)14(7-9)18-17-12-5-4-10(2)11(3)8-12/h4-8,19H,1-3H3 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3330.084881 |
| Input SMILES | Cc1cc(/N=N/c2ccc(c(c2)C)C)c(c(c1)Br)O |
| Number of orbitals | 330 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C15H15BrN2O/c1-9-6-13(16)15(19)14(7-9)18-17-12-5-4-10(2)11(3)8-12/h4-8,19H,1-3H3 |
| Total Energy | -3330.067333 |
| Entropy | 2.259668D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3330.066388 |
| Standard InChI Key | InChIKey=SWQZWRORCSZWTO-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](Br)[C](O)[C]([CH]1)N=N[C]2[CH][CH][C](C)[C](C)[CH]2 |
| SMILES | C[C]1[CH][C]([C]([C]([CH]1)Br)O)/N=N/[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -3330.13376 |
| Thermal correction to Energy | 0.305794 |
| Thermal correction to Enthalpy | 0.306739 |
| Thermal correction to Gibbs energy | 0.239368 |
