Molecule SMILES: NC1=NNC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 3.03301, 1.3262, 0.94831
Dipole moment mu (Debye): 4.6147
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1201.4835
Zero-point vibrational energy (Hartree): 0.138365
Internal energy at 0 K (Hartree): -451.332672
Internal energy at 298.15 K (Hartree): -451.323564
Enthalpy at 298.15 K (Hartree): -451.32262
Free energy at 298.15 K (Hartree): -451.366331
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1595.991957893
Atomization energy at 298.15 K (kcal/mol): -1605.384512605
Atomization enthalpy at 298.15 K (kcal/mol): -1614.867428613
Atomization free energy at 298.15 K (kcal/mol): -1479.996919243