Molecule SMILES: CC1CC2(O)CC(O)C12
Rotational constants A, B, C (GHz): 2.2393, 1.64501, 1.1427
Dipole moment mu (Debye): 1.8207
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1137.3934
Zero-point vibrational energy (Hartree): 0.181232
Internal energy at 0 K (Hartree): -424.194882
Internal energy at 298.15 K (Hartree): -424.18557
Enthalpy at 298.15 K (Hartree): -424.184626
Free energy at 298.15 K (Hartree): -424.228763
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -1967.2683253961
Atomization energy at 298.15 K (kcal/mol): -1980.088961775
Atomization enthalpy at 298.15 K (kcal/mol): -1991.943861803
Atomization free energy at 298.15 K (kcal/mol): -1825.647074204