Molecule SMILES: COC1=C(C[NH3+])N=N[N-]1
Rotational constants A, B, C (GHz): 2.86681, 1.23496, 0.88895
Dipole moment mu (Debye): 4.1542
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1287.6974
Zero-point vibrational energy (Hartree): 0.137758
Internal energy at 0 K (Hartree): -451.307457
Internal energy at 298.15 K (Hartree): -451.298595
Enthalpy at 298.15 K (Hartree): -451.29765
Free energy at 298.15 K (Hartree): -451.341726
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1580.1693184581
Atomization energy at 298.15 K (kcal/mol): -1589.7162403841
Atomization enthalpy at 298.15 K (kcal/mol): -1599.198528883
Atomization free energy at 298.15 K (kcal/mol): -1464.557060298