| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N)[NH3+] |
| Molar mass | 89.07149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.73948 |
| Number of basis functions | 108 |
| Zero Point Vibrational Energy | 0.145189 |
| InChI | InChI=1/C3H9N2O/c1-2(4)3(5)6/h2H,1,4H3,(H2,5,6)/t2-/m0/s1/f/h5H2 |
| Number of occupied orbitals | 24 |
| Energy at 0K | -302.258981 |
| Input SMILES | C[C@H]([NH3+])C(=O)N |
| Number of orbitals | 108 |
| Number of virtual orbitals | 84 |
| Standard InChI | InChI=1S/C3H9N2O/c1-2(4)3(5)6/h2H,1,4H3,(H2,5,6)/t2-/m0/s1 |
| Total Energy | -302.252006 |
| Entropy | 1.291598D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -302.251062 |
| Standard InChI Key | InChIKey=ZCFIKVDVRCFNEB-REOHCLBHSA-N |
| Final Isomeric SMILES | C[C@H]([NH3])C(N)=O |
| SMILES | NC(=O)[C@@H]([NH3])C |
| Gibbs energy | -302.289571 |
| Thermal correction to Energy | 0.152164 |
| Thermal correction to Enthalpy | 0.153108 |
| Thermal correction to Gibbs energy | 0.114599 |
