Molecule SMILES: COC(CCO)C(C)O
Rotational constants A, B, C (GHz): 2.0878, 0.98642, 0.71195
Dipole moment mu (Debye): 1.9259
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1633.3762
Zero-point vibrational energy (Hartree): 0.201687
Internal energy at 0 K (Hartree): -462.543062
Internal energy at 298.15 K (Hartree): -462.531103
Enthalpy at 298.15 K (Hartree): -462.530159
Free energy at 298.15 K (Hartree): -462.581234
Heat capacity at 298.15 K (cal/mol K): 41.497
Atomization energy at 0 K (kcal/mol): -2048.7359363391
Atomization energy at 298.15 K (kcal/mol): -2061.672034374
Atomization enthalpy at 298.15 K (kcal/mol): -2074.7129264121
Atomization free energy at 298.15 K (kcal/mol): -1896.1803408221