Molecule SMILES: CCOC(C)(CO)CO
Rotational constants A, B, C (GHz): 2.25935, 1.04556, 0.91058
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1447.9535
Zero-point vibrational energy (Hartree): 0.201823
Internal energy at 0 K (Hartree): -462.547252
Internal energy at 298.15 K (Hartree): -462.535508
Enthalpy at 298.15 K (Hartree): -462.534564
Free energy at 298.15 K (Hartree): -462.584414
Heat capacity at 298.15 K (cal/mol K): 41.856
Atomization energy at 0 K (kcal/mol): -2051.3651990491
Atomization energy at 298.15 K (kcal/mol): -2064.4362115191
Atomization enthalpy at 298.15 K (kcal/mol): -2077.477103557
Atomization free energy at 298.15 K (kcal/mol): -1898.175819442