Molecule SMILES: CC12CC(O)(CC1)C2=O
Rotational constants A, B, C (GHz): 2.48866, 1.64978, 1.31788
Dipole moment mu (Debye): 2.1644
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1044.4354
Zero-point vibrational energy (Hartree): 0.15887
Internal energy at 0 K (Hartree): -423.040669
Internal energy at 298.15 K (Hartree): -423.032092
Enthalpy at 298.15 K (Hartree): -423.031148
Free energy at 298.15 K (Hartree): -423.07329
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1870.8408998931
Atomization energy at 298.15 K (kcal/mol): -1882.345649899
Atomization enthalpy at 298.15 K (kcal/mol): -1893.014557917
Atomization free energy at 298.15 K (kcal/mol): -1741.799949133