| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2ncc(n2c1)[C@H](C)C[NH3+] |
| Molar mass | 190.13442 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05453 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.282672 |
| InChI | InChI=1/C11H16N3/c1-8-3-4-11-13-6-10(9(2)5-12)14(11)7-8/h3-4,6-7,9H,5H2,1-2,12H3/t9-/m1/s1 |
| Number of occupied orbitals | 51 |
| Energy at 0K | -588.702343 |
| Input SMILES | [NH3+]C[C@H](c1cnc2n1cc(C)cc2)C |
| Number of orbitals | 242 |
| Number of virtual orbitals | 191 |
| Standard InChI | InChI=1S/C11H16N3/c1-8-3-4-11-13-6-10(9(2)5-12)14(11)7-8/h3-4,6-7,9H,5H2,1-2,12H3/t9-/m1/s1 |
| Total Energy | -588.689665 |
| Entropy | 1.782526D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -588.688721 |
| Standard InChI Key | InChIKey=MSHUHCHMMNZMJT-SECBINFHSA-N |
| Final Isomeric SMILES | C[C@H](C[NH3])[C]1[CH][N][C]2C=CC(=CN12)C |
| SMILES | C[C@@H]([C]1[CH][N][C]2[CH]=[CH][C](=CN12)C)C[NH3] |
| Gibbs energy | -588.741867 |
| Thermal correction to Energy | 0.29535 |
| Thermal correction to Enthalpy | 0.296294 |
| Thermal correction to Gibbs energy | 0.243148 |
