Molecule SMILES: CC1=NNC=C(O)C1=N
Rotational constants A, B, C (GHz): 2.44037, 1.78154, 1.03627
Dipole moment mu (Debye): 5.3425
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1096.2756
Zero-point vibrational energy (Hartree): 0.125493
Internal energy at 0 K (Hartree): -434.078818
Internal energy at 298.15 K (Hartree): -434.070547
Enthalpy at 298.15 K (Hartree): -434.069603
Free energy at 298.15 K (Hartree): -434.111305
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1585.643079465
Atomization energy at 298.15 K (kcal/mol): -1594.672933975
Atomization enthalpy at 298.15 K (kcal/mol): -1603.562853978
Atomization free energy at 298.15 K (kcal/mol): -1475.906188072