Molecule SMILES: [NH3+]C1C2CN2C1C([O-])=O
Rotational constants A, B, C (GHz): 2.44527, 1.71736, 1.20448
Dipole moment mu (Debye): 6.4794
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1027.2647
Zero-point vibrational energy (Hartree): 0.137478
Internal energy at 0 K (Hartree): -455.120705
Internal energy at 298.15 K (Hartree): -455.112824
Enthalpy at 298.15 K (Hartree): -455.11188
Free energy at 298.15 K (Hartree): -455.153474
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1623.855867529
Atomization energy at 298.15 K (kcal/mol): -1634.0190032931
Atomization enthalpy at 298.15 K (kcal/mol): -1643.5019193011
Atomization free energy at 298.15 K (kcal/mol): -1507.6625360351