Molecule SMILES: NC(=[NH2+])C1=C([O-])OC=C1
Rotational constants A, B, C (GHz): 2.91375, 1.51626, 0.99971
Dipole moment mu (Debye): 5.9188
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1104.0774
Zero-point vibrational energy (Hartree): 0.114166
Internal energy at 0 K (Hartree): -454.012997
Internal energy at 298.15 K (Hartree): -454.005123
Enthalpy at 298.15 K (Hartree): -454.004178
Free energy at 298.15 K (Hartree): -454.045115
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1556.610748071
Atomization energy at 298.15 K (kcal/mol): -1565.0011709101
Atomization enthalpy at 298.15 K (kcal/mol): -1573.2974673991
Atomization free energy at 298.15 K (kcal/mol): -1453.37986999