Molecule SMILES: CN1C2CN3C2C1C3=O
Rotational constants A, B, C (GHz): 2.39994, 2.17808, 1.66501
Dipole moment mu (Debye): 3.325
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 878.0253
Zero-point vibrational energy (Hartree): 0.137426
Internal energy at 0 K (Hartree): -417.953272
Internal energy at 298.15 K (Hartree): -417.946235
Enthalpy at 298.15 K (Hartree): -417.94529
Free energy at 298.15 K (Hartree): -417.984541
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1655.466005895
Atomization energy at 298.15 K (kcal/mol): -1666.159386764
Atomization enthalpy at 298.15 K (kcal/mol): -1675.641675263
Atomization free energy at 298.15 K (kcal/mol): -1538.587434573