| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cn2c1nc(c2C=O)C)Br |
| Molar mass | 251.98982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72038 |
| Number of basis functions | 243 |
| Zero Point Vibrational Energy | 0.185962 |
| InChI | InChI=1/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 |
| Number of occupied orbitals | 63 |
| Energy at 0K | -3137.383882 |
| Input SMILES | O=Cc1c(C)nc2n1cc(Br)cc2C |
| Number of orbitals | 243 |
| Number of virtual orbitals | 180 |
| Standard InChI | InChI=1S/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 |
| Total Energy | -3137.371413 |
| Entropy | 1.806507D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3137.370469 |
| Standard InChI Key | InChIKey=SEUDXZVVMNPGJR-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2N(C=C(Br)C=C2C)[C]1C=O |
| SMILES | O=C[C]1[C]([N][C]2[C](=[CH][C](=CN12)Br)C)C |
| Gibbs energy | -3137.42433 |
| Thermal correction to Energy | 0.198432 |
| Thermal correction to Enthalpy | 0.199376 |
| Thermal correction to Gibbs energy | 0.145514 |
