Molecule SMILES: CC1OC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.47628, 1.79663, 1.39929
Dipole moment mu (Debye): 1.2366
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 921.5157
Zero-point vibrational energy (Hartree): 0.128517
Internal energy at 0 K (Hartree): -383.728263
Internal energy at 298.15 K (Hartree): -383.720471
Enthalpy at 298.15 K (Hartree): -383.719526
Free energy at 298.15 K (Hartree): -383.760452
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1578.9939941011
Atomization energy at 298.15 K (kcal/mol): -1588.325052931
Atomization enthalpy at 298.15 K (kcal/mol): -1597.214972934
Atomization free energy at 298.15 K (kcal/mol): -1472.18003963