Molecule SMILES: CC1CC1(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.74507, 1.23181, 1.12235
Dipole moment mu (Debye): 0.2718
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1220.3187
Zero-point vibrational energy (Hartree): 0.179831
Internal energy at 0 K (Hartree): -424.194816
Internal energy at 298.15 K (Hartree): -424.184928
Enthalpy at 298.15 K (Hartree): -424.183984
Free energy at 298.15 K (Hartree): -424.229164
Heat capacity at 298.15 K (cal/mol K): 37.844
Atomization energy at 0 K (kcal/mol): -1967.2269098021
Atomization energy at 298.15 K (kcal/mol): -1979.6861009971
Atomization enthalpy at 298.15 K (kcal/mol): -1991.5410010251
Atomization free energy at 298.15 K (kcal/mol): -1825.8987053131