| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C(=O)/C(=C\NCc3ccco3)/C=c2c1 |
| Molar mass | 253.0977 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.83166 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.275923 |
| InChI | InChI=1/C15H13N2O2/c18-15-12(9-16-10-13-5-3-7-19-13)8-11-4-1-2-6-14(11)17-15/h1-9,16H,10H2,(H,17,18)/f/h17H |
| Number of occupied orbitals | 66 |
| Energy at 0K | -833.758681 |
| Input SMILES | O=C1[NH+]=c2ccccc2=C/C/1=C/NCc1ccco1 |
| Number of orbitals | 311 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C15H13N2O2/c18-15-12(9-16-10-13-5-3-7-19-13)8-11-4-1-2-6-14(11)17-15/h1-9,16H,10H2,(H,17,18) |
| Total Energy | -833.744678 |
| Entropy | 1.968070D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -833.743734 |
| Standard InChI Key | InChIKey=MLRLXUPAMZXUEF-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1N[C]2[CH][CH][CH][CH][C]2[CH][C]1[CH]NCc3occc3 |
| SMILES | O=C1N[C]2[CH][CH][CH][CH][C]2[CH][C]1[CH][NH]CC1=[CH][CH]=CO1 |
| Gibbs energy | -833.802412 |
| Thermal correction to Energy | 0.289925 |
| Thermal correction to Enthalpy | 0.29087 |
| Thermal correction to Gibbs energy | 0.232192 |
