Molecule SMILES: OC1CCN=COC1
Rotational constants A, B, C (GHz): 3.4073, 1.83864, 1.26687
Dipole moment mu (Debye): 2.0229
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 935.9791
Zero-point vibrational energy (Hartree): 0.143567
Internal energy at 0 K (Hartree): -400.997253
Internal energy at 298.15 K (Hartree): -400.989668
Enthalpy at 298.15 K (Hartree): -400.988723
Free energy at 298.15 K (Hartree): -401.029319
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1598.840848753
Atomization energy at 298.15 K (kcal/mol): -1609.189727181
Atomization enthalpy at 298.15 K (kcal/mol): -1618.672643189
Atomization free energy at 298.15 K (kcal/mol): -1484.9561228701