Molecule SMILES: N=C1N=CN(C=O)C=N1
Rotational constants A, B, C (GHz): 5.33338, 1.11977, 0.92547
Dipole moment mu (Debye): 4.5437
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1151.4857
Zero-point vibrational energy (Hartree): 0.09143
Internal energy at 0 K (Hartree): -448.970413
Internal energy at 298.15 K (Hartree): -448.963322
Enthalpy at 298.15 K (Hartree): -448.962377
Free energy at 298.15 K (Hartree): -449.002668
Heat capacity at 298.15 K (cal/mol K): 25.652
Atomization energy at 0 K (kcal/mol): -1369.35641489
Atomization energy at 298.15 K (kcal/mol): -1376.460444279
Atomization enthalpy at 298.15 K (kcal/mol): -1383.570748758
Atomization free energy at 298.15 K (kcal/mol): -1279.222277148