Molecule SMILES: NC1=NC(O)=COC1=N
Rotational constants A, B, C (GHz): 3.16064, 1.48149, 1.00869
Dipole moment mu (Debye): 1.6785
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1083.0533
Zero-point vibrational energy (Hartree): 0.101799
Internal energy at 0 K (Hartree): -470.041736
Internal energy at 298.15 K (Hartree): -470.033746
Enthalpy at 298.15 K (Hartree): -470.032802
Free energy at 298.15 K (Hartree): -470.074192
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1426.040557878
Atomization energy at 298.15 K (kcal/mol): -1433.46900942
Atomization enthalpy at 298.15 K (kcal/mol): -1441.172937413
Atomization free energy at 298.15 K (kcal/mol): -1329.399151806