Molecule SMILES: NC(=[NH2+])N1C=NC=C1[O-]
Rotational constants A, B, C (GHz): 2.81749, 1.68137, 1.05991
Dipole moment mu (Debye): 5.9873
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1051.8388
Zero-point vibrational energy (Hartree): 0.114832
Internal energy at 0 K (Hartree): -450.170708
Internal energy at 298.15 K (Hartree): -450.163136
Enthalpy at 298.15 K (Hartree): -450.162192
Free energy at 298.15 K (Hartree): -450.202824
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1494.700710131
Atomization energy at 298.15 K (kcal/mol): -1503.280013179
Atomization enthalpy at 298.15 K (kcal/mol): -1511.576937177
Atomization free energy at 298.15 K (kcal/mol): -1391.108386866