Molecule SMILES: CC12CC1C(C)(O)C2=O
Rotational constants A, B, C (GHz): 2.43399, 1.51893, 1.26548
Dipole moment mu (Debye): 2.0591
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1098.533
Zero-point vibrational energy (Hartree): 0.156608
Internal energy at 0 K (Hartree): -423.026157
Internal energy at 298.15 K (Hartree): -423.016683
Enthalpy at 298.15 K (Hartree): -423.015738
Free energy at 298.15 K (Hartree): -423.059888
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -1861.7344892851
Atomization energy at 298.15 K (kcal/mol): -1872.6763637181
Atomization enthalpy at 298.15 K (kcal/mol): -1883.344644227
Atomization free energy at 298.15 K (kcal/mol): -1733.3900735151