Molecule SMILES: CC1CC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 2.6379, 1.43636, 1.22322
Dipole moment mu (Debye): 1.6813
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1132.367
Zero-point vibrational energy (Hartree): 0.182911
Internal energy at 0 K (Hartree): -387.032974
Internal energy at 298.15 K (Hartree): -387.024501
Enthalpy at 298.15 K (Hartree): -387.023557
Free energy at 298.15 K (Hartree): -387.066177
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -2002.3454509871
Atomization energy at 298.15 K (kcal/mol): -2015.6931949261
Atomization enthalpy at 298.15 K (kcal/mol): -2027.548094954
Atomization free energy at 298.15 K (kcal/mol): -1860.5547723651