Molecule SMILES: [NH3+]CC1=NNC(O)=C1[O-]
Rotational constants A, B, C (GHz): 3.03308, 1.3361, 0.95714
Dipole moment mu (Debye): 1.7974
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1172.7886
Zero-point vibrational energy (Hartree): 0.126292
Internal energy at 0 K (Hartree): -471.209931
Internal energy at 298.15 K (Hartree): -471.201378
Enthalpy at 298.15 K (Hartree): -471.200434
Free energy at 298.15 K (Hartree): -471.242862
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1531.241814219
Atomization energy at 298.15 K (kcal/mol): -1540.094083682
Atomization enthalpy at 298.15 K (kcal/mol): -1548.984003685
Atomization free energy at 298.15 K (kcal/mol): -1421.52751315