Molecule SMILES: CCOC(=O)C(O)CC
Rotational constants A, B, C (GHz): 2.82498, 0.86407, 0.69992
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1678.8868
Zero-point vibrational energy (Hartree): 0.179709
Internal energy at 0 K (Hartree): -461.408653
Internal energy at 298.15 K (Hartree): -461.397771
Enthalpy at 298.15 K (Hartree): -461.396827
Free energy at 298.15 K (Hartree): -461.445813
Heat capacity at 298.15 K (cal/mol K): 38.001
Atomization energy at 0 K (kcal/mol): -1964.7356990721
Atomization energy at 298.15 K (kcal/mol): -1976.570518812
Atomization enthalpy at 298.15 K (kcal/mol): -1988.42541884
Atomization free energy at 298.15 K (kcal/mol): -1824.916026219