Molecule SMILES: OC1=C(O)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.38014, 1.93207, 1.06641
Dipole moment mu (Debye): 1.8988
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1027.3264
Zero-point vibrational energy (Hartree): 0.102781
Internal energy at 0 K (Hartree): -470.017985
Internal energy at 298.15 K (Hartree): -470.010417
Enthalpy at 298.15 K (Hartree): -470.009473
Free energy at 298.15 K (Hartree): -470.049723
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1411.1365916191
Atomization energy at 298.15 K (kcal/mol): -1418.829851959
Atomization enthalpy at 298.15 K (kcal/mol): -1426.533779952
Atomization free energy at 298.15 K (kcal/mol): -1314.044634085