Molecule SMILES: [NH3+]CC1=C(O)N=C([O-])O1
Rotational constants A, B, C (GHz): 2.02183, 1.21566, 0.76223
Dipole moment mu (Debye): 3.4097
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1425.9945
Zero-point vibrational energy (Hartree): 0.109318
Internal energy at 0 K (Hartree): -491.13231
Internal energy at 298.15 K (Hartree): -491.122044
Enthalpy at 298.15 K (Hartree): -491.1211
Free energy at 298.15 K (Hartree): -491.168925
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1494.8048766251
Atomization energy at 298.15 K (kcal/mol): -1501.6936704271
Atomization enthalpy at 298.15 K (kcal/mol): -1509.9905944251
Atomization free energy at 298.15 K (kcal/mol): -1394.1398828451