Molecule SMILES: CN1C=C(OC1=N)C=O
Rotational constants A, B, C (GHz): 3.91738, 1.13425, 0.88444
Dipole moment mu (Debye): 5.1819
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1242.9031
Zero-point vibrational energy (Hartree): 0.112322
Internal energy at 0 K (Hartree): -453.981471
Internal energy at 298.15 K (Hartree): -453.973015
Enthalpy at 298.15 K (Hartree): -453.972071
Free energy at 298.15 K (Hartree): -454.015799
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1536.827899337
Atomization energy at 298.15 K (kcal/mol): -1544.853111938
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1500359361
Atomization free energy at 298.15 K (kcal/mol): -1434.983816146