Molecule SMILES: COC(CO)C(C)CO
Rotational constants A, B, C (GHz): 2.20706, 1.04185, 0.79462
Dipole moment mu (Debye): 2.0184
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1517.9797
Zero-point vibrational energy (Hartree): 0.203116
Internal energy at 0 K (Hartree): -462.541966
Internal energy at 298.15 K (Hartree): -462.530542
Enthalpy at 298.15 K (Hartree): -462.529598
Free energy at 298.15 K (Hartree): -462.579449
Heat capacity at 298.15 K (cal/mol K): 40.526
Atomization energy at 0 K (kcal/mol): -2048.0481864751
Atomization energy at 298.15 K (kcal/mol): -2061.320001825
Atomization enthalpy at 298.15 K (kcal/mol): -2074.360893863
Atomization free energy at 298.15 K (kcal/mol): -1895.060237257