Molecule SMILES: CC([NH3+])C1=NNC=C1[O-]
Rotational constants A, B, C (GHz): 2.53857, 1.53191, 0.98895
Dipole moment mu (Debye): 1.4064
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1174.8725
Zero-point vibrational energy (Hartree): 0.149968
Internal energy at 0 K (Hartree): -435.284802
Internal energy at 298.15 K (Hartree): -435.276295
Enthalpy at 298.15 K (Hartree): -435.275351
Free energy at 298.15 K (Hartree): -435.317795
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1714.557273407
Atomization energy at 298.15 K (kcal/mol): -1725.2161412811
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2920532941
Atomization free energy at 298.15 K (kcal/mol): -1591.7669397961