| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2ccc(o2)/C=C(\C#N)/C(=O)N)Br |
| Molar mass | 315.98474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.98431 |
| Number of basis functions | 318 |
| Zero Point Vibrational Energy | 0.21621 |
| InChI | InChI=1/C14H9BrN2O2/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H2,17,18)/f/h17H2 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -3363.688533 |
| Input SMILES | N#C/C(=C\c1ccc(o1)c1ccc(cc1)Br)/C(=O)N |
| Number of orbitals | 318 |
| Number of virtual orbitals | 239 |
| Standard InChI | InChI=1S/C14H9BrN2O2/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H2,17,18) |
| Total Energy | -3363.672632 |
| Entropy | 2.135469D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3363.671687 |
| Standard InChI Key | InChIKey=NESIEHUXIJACEI-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)C(=Cc1oc(cc1)[C]2[CH][CH][C](Br)[CH][CH]2)C#N |
| SMILES | N#C/C(=[CH][C]1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Br)/C(=O)N |
| Gibbs energy | -3363.735356 |
| Thermal correction to Energy | 0.232112 |
| Thermal correction to Enthalpy | 0.233056 |
| Thermal correction to Gibbs energy | 0.169388 |
