Molecule SMILES: [NH3+]CC1=NOC(O)=C1[O-]
Rotational constants A, B, C (GHz): 3.12202, 1.32388, 0.96051
Dipole moment mu (Debye): 2.5083
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1158.258
Zero-point vibrational energy (Hartree): 0.113223
Internal energy at 0 K (Hartree): -491.062321
Internal energy at 298.15 K (Hartree): -491.054019
Enthalpy at 298.15 K (Hartree): -491.053075
Free energy at 298.15 K (Hartree): -491.095156
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1450.886149224
Atomization energy at 298.15 K (kcal/mol): -1459.007370702
Atomization enthalpy at 298.15 K (kcal/mol): -1467.3042947
Atomization free energy at 298.15 K (kcal/mol): -1347.849171424