Molecule SMILES: [NH3+]C1CN2C1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.76257, 1.17572, 1.07269
Dipole moment mu (Debye): 16.2157
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1271
Electronic spatial extent r2 (Bohr^2): 1136.7569
Zero-point vibrational energy (Hartree): 0.136917
Internal energy at 0 K (Hartree): -455.038863
Internal energy at 298.15 K (Hartree): -455.030717
Enthalpy at 298.15 K (Hartree): -455.029773
Free energy at 298.15 K (Hartree): -455.071881
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1572.499275951
Atomization energy at 298.15 K (kcal/mol): -1582.4961218301
Atomization enthalpy at 298.15 K (kcal/mol): -1591.979037838
Atomization free energy at 298.15 K (kcal/mol): -1456.4621941981