Molecule SMILES: [NH3+]CCN=C1[N-]N=CO1
Rotational constants A, B, C (GHz): 3.50437, 1.16304, 0.92103
Dipole moment mu (Debye): 3.1688
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1242.8142
Zero-point vibrational energy (Hartree): 0.138165
Internal energy at 0 K (Hartree): -451.316956
Internal energy at 298.15 K (Hartree): -451.308742
Enthalpy at 298.15 K (Hartree): -451.307798
Free energy at 298.15 K (Hartree): -451.350304
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1586.130026449
Atomization energy at 298.15 K (kcal/mol): -1596.083574207
Atomization enthalpy at 298.15 K (kcal/mol): -1605.566490215
Atomization free energy at 298.15 K (kcal/mol): -1469.9398325