Molecule SMILES: CC1C(=O)C2(C)OC12C
Rotational constants A, B, C (GHz): 1.97309, 1.85247, 1.14873
Dipole moment mu (Debye): 3.0959
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1136.5176
Zero-point vibrational energy (Hartree): 0.155622
Internal energy at 0 K (Hartree): -423.025837
Internal energy at 298.15 K (Hartree): -423.016127
Enthalpy at 298.15 K (Hartree): -423.015183
Free energy at 298.15 K (Hartree): -423.060026
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1861.5336864051
Atomization energy at 298.15 K (kcal/mol): -1872.327468714
Atomization enthalpy at 298.15 K (kcal/mol): -1882.996376732
Atomization free energy at 298.15 K (kcal/mol): -1733.476669757