Molecule SMILES: N=C1CC2=C(N1)N=NO2
Rotational constants A, B, C (GHz): 5.04331, 1.31881, 1.05404
Dipole moment mu (Debye): 2.4489
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1029.4689
Zero-point vibrational energy (Hartree): 0.090565
Internal energy at 0 K (Hartree): -448.89689
Internal energy at 298.15 K (Hartree): -448.890118
Enthalpy at 298.15 K (Hartree): -448.889174
Free energy at 298.15 K (Hartree): -448.928061
Heat capacity at 298.15 K (cal/mol K): 25.95
Atomization energy at 0 K (kcal/mol): -1323.220070683
Atomization energy at 298.15 K (kcal/mol): -1330.524275443
Atomization enthalpy at 298.15 K (kcal/mol): -1337.6352074311
Atomization free energy at 298.15 K (kcal/mol): -1232.4057131851