Molecule SMILES: CC1C2CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.49032, 1.70158, 1.30805
Dipole moment mu (Debye): 2.5772
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1035.2147
Zero-point vibrational energy (Hartree): 0.159626
Internal energy at 0 K (Hartree): -423.042619
Internal energy at 298.15 K (Hartree): -423.03455
Enthalpy at 298.15 K (Hartree): -423.033605
Free energy at 298.15 K (Hartree): -423.074737
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1872.0645424431
Atomization energy at 298.15 K (kcal/mol): -1883.8880670211
Atomization enthalpy at 298.15 K (kcal/mol): -1894.5563475301
Atomization free energy at 298.15 K (kcal/mol): -1742.7079546561