Molecule SMILES: CC(CO)C1OCC1C
Rotational constants A, B, C (GHz): 2.57663, 1.07136, 0.83825
Dipole moment mu (Debye): 1.0373
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1447.9085
Zero-point vibrational energy (Hartree): 0.204267
Internal energy at 0 K (Hartree): -425.406582
Internal energy at 298.15 K (Hartree): -425.396125
Enthalpy at 298.15 K (Hartree): -425.395181
Free energy at 298.15 K (Hartree): -425.442425
Heat capacity at 298.15 K (cal/mol K): 38.099
Atomization energy at 0 K (kcal/mol): -2099.7693607821
Atomization energy at 298.15 K (kcal/mol): -2113.648604844
Atomization enthalpy at 298.15 K (kcal/mol): -2126.689496882
Atomization free energy at 298.15 K (kcal/mol): -1946.008320476