Molecule SMILES: CC1CC(=O)C2(C)OC12
Rotational constants A, B, C (GHz): 2.72966, 1.5031, 1.09507
Dipole moment mu (Debye): 2.8022
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1145.3881
Zero-point vibrational energy (Hartree): 0.15799
Internal energy at 0 K (Hartree): -423.052928
Internal energy at 298.15 K (Hartree): -423.044128
Enthalpy at 298.15 K (Hartree): -423.043183
Free energy at 298.15 K (Hartree): -423.086216
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1878.5335327241
Atomization energy at 298.15 K (kcal/mol): -1889.898348223
Atomization enthalpy at 298.15 K (kcal/mol): -1900.566628732
Atomization free energy at 298.15 K (kcal/mol): -1749.911130467