Molecule SMILES: CC1C2CC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.22641, 1.67282, 1.43052
Dipole moment mu (Debye): 2.5726
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1024.5065
Zero-point vibrational energy (Hartree): 0.159221
Internal energy at 0 K (Hartree): -423.043794
Internal energy at 298.15 K (Hartree): -423.035338
Enthalpy at 298.15 K (Hartree): -423.034394
Free energy at 298.15 K (Hartree): -423.076675
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1872.8018655181
Atomization energy at 298.15 K (kcal/mol): -1884.3825441131
Atomization enthalpy at 298.15 K (kcal/mol): -1895.0514521311
Atomization free energy at 298.15 K (kcal/mol): -1743.9240670981