| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Br)c2nnc(o2)C |
| Molar mass | 251.98982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14488 |
| Number of basis functions | 243 |
| Zero Point Vibrational Energy | 0.186608 |
| InChI | InChI=1/C10H9BrN2O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,1-2H3 |
| Number of occupied orbitals | 63 |
| Energy at 0K | -3137.37927 |
| Input SMILES | Cc1nnc(o1)c1ccc(c(c1)Br)C |
| Number of orbitals | 243 |
| Number of virtual orbitals | 180 |
| Standard InChI | InChI=1S/C10H9BrN2O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,1-2H3 |
| Total Energy | -3137.367331 |
| Entropy | 1.778903D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3137.366387 |
| Standard InChI Key | InChIKey=YVRIRPCDGIOJTL-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1Br)c2oc(C)nn2 |
| SMILES | Cc1nnc(o1)[C]1[CH][CH][C]([C]([CH]1)Br)C |
| Gibbs energy | -3137.419425 |
| Thermal correction to Energy | 0.198547 |
| Thermal correction to Enthalpy | 0.199491 |
| Thermal correction to Gibbs energy | 0.146452 |
