Molecule SMILES: COC1CC2(CO2)C1C
Rotational constants A, B, C (GHz): 3.28122, 1.08623, 0.92097
Dipole moment mu (Debye): 2.3356
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1338.2896
Zero-point vibrational energy (Hartree): 0.180354
Internal energy at 0 K (Hartree): -424.185247
Internal energy at 298.15 K (Hartree): -424.175644
Enthalpy at 298.15 K (Hartree): -424.1747
Free energy at 298.15 K (Hartree): -424.219906
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -1961.2222761811
Atomization energy at 298.15 K (kcal/mol): -1973.860307441
Atomization enthalpy at 298.15 K (kcal/mol): -1985.715207469
Atomization free energy at 298.15 K (kcal/mol): -1820.089226991