Molecule SMILES: CC12CC(O)(C1)C2C=O
Rotational constants A, B, C (GHz): 2.0955, 1.75617, 1.17201
Dipole moment mu (Debye): 2.6897
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1100.7569
Zero-point vibrational energy (Hartree): 0.157293
Internal energy at 0 K (Hartree): -422.991141
Internal energy at 298.15 K (Hartree): -422.982235
Enthalpy at 298.15 K (Hartree): -422.981291
Free energy at 298.15 K (Hartree): -423.024439
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1839.7616341411
Atomization energy at 298.15 K (kcal/mol): -1851.059933686
Atomization enthalpy at 298.15 K (kcal/mol): -1861.728841704
Atomization free energy at 298.15 K (kcal/mol): -1711.145506974