| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Br)[C@@H]2CCCNC2=O |
| Molar mass | 253.01023 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.47795 |
| Number of basis functions | 249 |
| Zero Point Vibrational Energy | 0.227346 |
| InChI | InChI=1/C11H12BrNO/c12-9-4-1-3-8(7-9)10-5-2-6-13-11(10)14/h1,3-4,7,10H,2,5-6H2,(H,13,14)/t10-/m0/s1/f/h13H |
| Number of occupied orbitals | 64 |
| Energy at 0K | -3122.537808 |
| Input SMILES | O=C1NCCC[C@H]1c1cccc(c1)Br |
| Number of orbitals | 249 |
| Number of virtual orbitals | 185 |
| Standard InChI | InChI=1S/C11H12BrNO/c12-9-4-1-3-8(7-9)10-5-2-6-13-11(10)14/h1,3-4,7,10H,2,5-6H2,(H,13,14)/t10-/m0/s1 |
| Total Energy | -3122.526158 |
| Entropy | 1.784169D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3122.525214 |
| Standard InChI Key | InChIKey=UFLKIUXNKYXRCF-JTQLQIEISA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][CH][C]([CH]1)[C@@H]2CCCNC2=O |
| SMILES | O=C1NCCC[C@H]1[C]1[CH][CH][CH][C]([CH]1)Br |
| Gibbs energy | -3122.578409 |
| Thermal correction to Energy | 0.238996 |
| Thermal correction to Enthalpy | 0.23994 |
| Thermal correction to Gibbs energy | 0.186745 |
