Molecule SMILES: O=COC1CCN=CO1
Rotational constants A, B, C (GHz): 4.80256, 0.93582, 0.81568
Dipole moment mu (Debye): 2.8473
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1337.692
Zero-point vibrational energy (Hartree): 0.124846
Internal energy at 0 K (Hartree): -475.058161
Internal energy at 298.15 K (Hartree): -475.050118
Enthalpy at 298.15 K (Hartree): -475.049173
Free energy at 298.15 K (Hartree): -475.091798
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1596.8798831281
Atomization energy at 298.15 K (kcal/mol): -1606.05280969
Atomization enthalpy at 298.15 K (kcal/mol): -1614.942102184
Atomization free energy at 298.15 K (kcal/mol): -1487.968793579