Molecule SMILES: CC1CC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.36909, 1.69099, 1.14281
Dipole moment mu (Debye): 3.9623
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1098.5555
Zero-point vibrational energy (Hartree): 0.159928
Internal energy at 0 K (Hartree): -423.035904
Internal energy at 298.15 K (Hartree): -423.027831
Enthalpy at 298.15 K (Hartree): -423.026887
Free energy at 298.15 K (Hartree): -423.068666
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1867.8508195081
Atomization energy at 298.15 K (kcal/mol): -1879.67183405
Atomization enthalpy at 298.15 K (kcal/mol): -1890.340742068
Atomization free energy at 298.15 K (kcal/mol): -1738.898347517