Molecule SMILES: CN1N=CC([O-])=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.563, 0.90581, 0.6832
Dipole moment mu (Debye): 5.8553
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1314
Electronic spatial extent r2 (Bohr^2): 1636.575
Zero-point vibrational energy (Hartree): 0.142961
Internal energy at 0 K (Hartree): -435.25746
Internal energy at 298.15 K (Hartree): -435.245678
Enthalpy at 298.15 K (Hartree): -435.244734
Free energy at 298.15 K (Hartree): -435.297382
Heat capacity at 298.15 K (cal/mol K): 38.281
Atomization energy at 0 K (kcal/mol): -1697.399922329
Atomization energy at 298.15 K (kcal/mol): -1706.003698228
Atomization enthalpy at 298.15 K (kcal/mol): -1716.079610241
Atomization free energy at 298.15 K (kcal/mol): -1578.957598579