Molecule SMILES: CC1C(=O)C(O)C11CC1
Rotational constants A, B, C (GHz): 2.01739, 1.78501, 1.10974
Dipole moment mu (Debye): 2.3327
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1132.8304
Zero-point vibrational energy (Hartree): 0.157014
Internal energy at 0 K (Hartree): -423.016475
Internal energy at 298.15 K (Hartree): -423.007076
Enthalpy at 298.15 K (Hartree): -423.006131
Free energy at 298.15 K (Hartree): -423.050665
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1855.6589471471
Atomization energy at 298.15 K (kcal/mol): -1866.647884755
Atomization enthalpy at 298.15 K (kcal/mol): -1877.316165264
Atomization free energy at 298.15 K (kcal/mol): -1727.602558008