Molecule SMILES: CN=C1OC(O)=NC=N1
Rotational constants A, B, C (GHz): 3.99763, 1.22499, 0.94312
Dipole moment mu (Debye): 2.5536
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1174.4361
Zero-point vibrational energy (Hartree): 0.101819
Internal energy at 0 K (Hartree): -470.046089
Internal energy at 298.15 K (Hartree): -470.0383
Enthalpy at 298.15 K (Hartree): -470.037356
Free energy at 298.15 K (Hartree): -470.078996
Heat capacity at 298.15 K (cal/mol K): 27.833
Atomization energy at 0 K (kcal/mol): -1428.772104555
Atomization energy at 298.15 K (kcal/mol): -1436.326685406
Atomization enthalpy at 298.15 K (kcal/mol): -1444.030613399
Atomization free energy at 298.15 K (kcal/mol): -1332.4137050421