Molecule SMILES: O=C1N[C-]2C3[NH2+]C3C2=C1
Rotational constants A, B, C (GHz): 4.68452, 1.15361, 0.9706
Dipole moment mu (Debye): 4.3177
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1159.4668
Zero-point vibrational energy (Hartree): 0.114775
Internal energy at 0 K (Hartree): -416.804417
Internal energy at 298.15 K (Hartree): -416.796958
Enthalpy at 298.15 K (Hartree): -416.796014
Free energy at 298.15 K (Hartree): -416.836256
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1562.400773614
Atomization energy at 298.15 K (kcal/mol): -1571.052240197
Atomization enthalpy at 298.15 K (kcal/mol): -1579.349164195
Atomization free energy at 298.15 K (kcal/mol): -1459.250844194