| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2[nH]c(c[nH+]2)CO)N |
| Molar mass | 190.09804 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20609 |
| Number of basis functions | 234 |
| Zero Point Vibrational Energy | 0.230996 |
| InChI | InChI=1/C10H12N3O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-5,12-14H,6,11H2 |
| Number of occupied orbitals | 50 |
| Energy at 0K | -623.461101 |
| Input SMILES | OCc1c[nH+]c([nH]1)c1ccc(cc1)N |
| Number of orbitals | 234 |
| Number of virtual orbitals | 184 |
| Standard InChI | InChI=1S/C10H12N3O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-5,12-14H,6,11H2 |
| Total Energy | -623.448886 |
| Entropy | 1.758813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -623.447942 |
| Standard InChI Key | InChIKey=YTRRGHQSNLQLQL-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C]([CH][CH]1)[C]2NC=C(CO)N2 |
| SMILES | OCC1=C[NH][C]([NH]1)[C]1[CH][CH][C]([CH][CH]1)N |
| Gibbs energy | -623.500381 |
| Thermal correction to Energy | 0.243211 |
| Thermal correction to Enthalpy | 0.244155 |
| Thermal correction to Gibbs energy | 0.191716 |
