Molecule SMILES: CC1C(=O)COC11CC1
Rotational constants A, B, C (GHz): 2.71061, 1.44781, 1.18412
Dipole moment mu (Debye): 1.882
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1108.5695
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -423.035992
Internal energy at 298.15 K (Hartree): -423.027438
Enthalpy at 298.15 K (Hartree): -423.026493
Free energy at 298.15 K (Hartree): -423.069266
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1867.9060403001
Atomization energy at 298.15 K (kcal/mol): -1879.425223013
Atomization enthalpy at 298.15 K (kcal/mol): -1890.093503522
Atomization free energy at 298.15 K (kcal/mol): -1739.274852917