Molecule SMILES: N=C1NN=NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.32265, 1.45534, 1.08052
Dipole moment mu (Debye): 2.933
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1035.5945
Zero-point vibrational energy (Hartree): 0.090001
Internal energy at 0 K (Hartree): -448.889107
Internal energy at 298.15 K (Hartree): -448.88178
Enthalpy at 298.15 K (Hartree): -448.880836
Free energy at 298.15 K (Hartree): -448.921573
Heat capacity at 298.15 K (cal/mol K): 26.963
Atomization energy at 0 K (kcal/mol): -1318.336168136
Atomization energy at 298.15 K (kcal/mol): -1325.292105401
Atomization enthalpy at 298.15 K (kcal/mol): -1332.403037389
Atomization free energy at 298.15 K (kcal/mol): -1228.334434793