| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1NC(=O)c2ccc(o2)Br)N |
| Molar mass | 294.00039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8227 |
| Number of basis functions | 292 |
| Zero Point Vibrational Energy | 0.229205 |
| InChI | InChI=1/C12H11BrN2O2/c1-7-3-2-4-8(14)11(7)15-12(16)9-5-6-10(13)17-9/h2-6H,14H2,1H3,(H,15,16)/f/h15H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -3289.095916 |
| Input SMILES | Brc1ccc(o1)C(=O)Nc1c(C)cccc1N |
| Number of orbitals | 292 |
| Number of virtual orbitals | 218 |
| Standard InChI | InChI=1S/C12H11BrN2O2/c1-7-3-2-4-8(14)11(7)15-12(16)9-5-6-10(13)17-9/h2-6H,14H2,1H3,(H,15,16) |
| Total Energy | -3289.081134 |
| Entropy | 2.022673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3289.08019 |
| Standard InChI Key | InChIKey=UALOGRDUGHEOGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](N)[C]1NC(=O)c2oc(Br)cc2 |
| SMILES | BrC1=[CH][CH]=C(O1)C(=O)N[C]1[C]([CH][CH][CH][C]1N)C |
| Gibbs energy | -3289.140496 |
| Thermal correction to Energy | 0.243987 |
| Thermal correction to Enthalpy | 0.244931 |
| Thermal correction to Gibbs energy | 0.184625 |
