Molecule SMILES: CCOCC(C)(O)CO
Rotational constants A, B, C (GHz): 2.9529, 0.77845, 0.72815
Dipole moment mu (Debye): 2.8815
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1698.9148
Zero-point vibrational energy (Hartree): 0.202107
Internal energy at 0 K (Hartree): -462.556869
Internal energy at 298.15 K (Hartree): -462.545428
Enthalpy at 298.15 K (Hartree): -462.544484
Free energy at 298.15 K (Hartree): -462.593797
Heat capacity at 298.15 K (cal/mol K): 41.172
Atomization energy at 0 K (kcal/mol): -2057.3999531021
Atomization energy at 298.15 K (kcal/mol): -2070.661100799
Atomization enthalpy at 298.15 K (kcal/mol): -2083.701992837
Atomization free energy at 298.15 K (kcal/mol): -1904.0637363891