Molecule SMILES: COC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 5.00205, 0.84408, 0.83567
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1476.0057
Zero-point vibrational energy (Hartree): 0.181551
Internal energy at 0 K (Hartree): -424.188788
Internal energy at 298.15 K (Hartree): -424.179709
Enthalpy at 298.15 K (Hartree): -424.178765
Free energy at 298.15 K (Hartree): -424.223311
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1963.4442855501
Atomization energy at 298.15 K (kcal/mol): -1976.4111315261
Atomization enthalpy at 298.15 K (kcal/mol): -1988.266031554
Atomization free energy at 298.15 K (kcal/mol): -1822.2258951361