Molecule SMILES: CC12CC(O)(C1O)C2=O
Rotational constants A, B, C (GHz): 2.01049, 1.89553, 1.20255
Dipole moment mu (Debye): 1.3551
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1054.6107
Zero-point vibrational energy (Hartree): 0.133229
Internal energy at 0 K (Hartree): -458.92856
Internal energy at 298.15 K (Hartree): -458.919261
Enthalpy at 298.15 K (Hartree): -458.918317
Free energy at 298.15 K (Hartree): -458.962462
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1664.1582605631
Atomization energy at 298.15 K (kcal/mol): -1673.432216074
Atomization enthalpy at 298.15 K (kcal/mol): -1682.9151320821
Atomization free energy at 298.15 K (kcal/mol): -1549.036086932