| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2c3ccccc3[nH]c2C(=O)NN |
| Molar mass | 251.10586 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50814 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.274472 |
| InChI | InChI=1/C15H13N3O/c16-18-15(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-14/h1-9,17H,16H2,(H,18,19)/f/h18H |
| Number of occupied orbitals | 66 |
| Energy at 0K | -813.509861 |
| Input SMILES | NNC(=O)c1[nH]c2c(c1c1ccccc1)cccc2 |
| Number of orbitals | 311 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C15H13N3O/c16-18-15(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-14/h1-9,17H,16H2,(H,18,19) |
| Total Energy | -813.495261 |
| Entropy | 1.951836D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -813.494317 |
| Standard InChI Key | InChIKey=YJCHFYZYBSUQDQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | NNC(=O)C1=C([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][C]3N1 |
| SMILES | NNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -813.552511 |
| Thermal correction to Energy | 0.289072 |
| Thermal correction to Enthalpy | 0.290016 |
| Thermal correction to Gibbs energy | 0.231822 |
