Molecule SMILES: COC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.14693, 2.05636, 1.43765
Dipole moment mu (Debye): 2.749
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 885.8853
Zero-point vibrational energy (Hartree): 0.129186
Internal energy at 0 K (Hartree): -383.71533
Internal energy at 298.15 K (Hartree): -383.707629
Enthalpy at 298.15 K (Hartree): -383.706685
Free energy at 298.15 K (Hartree): -383.74757
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1570.8784202041
Atomization energy at 298.15 K (kcal/mol): -1580.2665823531
Atomization enthalpy at 298.15 K (kcal/mol): -1589.157129865
Atomization free energy at 298.15 K (kcal/mol): -1464.0964686921