Molecule SMILES: [NH3+]C1C2NC1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.6469, 1.20873, 1.01612
Dipole moment mu (Debye): 14.2816
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.1634
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1150.4952
Zero-point vibrational energy (Hartree): 0.137193
Internal energy at 0 K (Hartree): -455.03127
Internal energy at 298.15 K (Hartree): -455.023587
Enthalpy at 298.15 K (Hartree): -455.022642
Free energy at 298.15 K (Hartree): -455.064098
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1567.7346001141
Atomization energy at 298.15 K (kcal/mol): -1578.0219826601
Atomization enthalpy at 298.15 K (kcal/mol): -1587.5042711591
Atomization free energy at 298.15 K (kcal/mol): -1451.5782916511