Molecule SMILES: NC(CC(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 3.1337, 0.95739, 0.78244
Dipole moment mu (Debye): 5.5568
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1419.3407
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -472.447926
Internal energy at 298.15 K (Hartree): -472.438384
Enthalpy at 298.15 K (Hartree): -472.43744
Free energy at 298.15 K (Hartree): -472.483372
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1680.24319876
Atomization energy at 298.15 K (kcal/mol): -1690.25196731
Atomization enthalpy at 298.15 K (kcal/mol): -1700.327879323
Atomization free energy at 298.15 K (kcal/mol): -1558.736121054