Molecule SMILES: CC1C2CC(O)(C2)C1=O
Rotational constants A, B, C (GHz): 2.4843, 1.74689, 1.28368
Dipole moment mu (Debye): 2.5796
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1036.777
Zero-point vibrational energy (Hartree): 0.159821
Internal energy at 0 K (Hartree): -423.043569
Internal energy at 298.15 K (Hartree): -423.035538
Enthalpy at 298.15 K (Hartree): -423.034594
Free energy at 298.15 K (Hartree): -423.075679
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1872.6606759931
Atomization energy at 298.15 K (kcal/mol): -1884.508045913
Atomization enthalpy at 298.15 K (kcal/mol): -1895.1769539311
Atomization free energy at 298.15 K (kcal/mol): -1743.299068134