Molecule SMILES: CCOC(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.0223, 1.10116, 0.76119
Dipole moment mu (Debye): 2.7118
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1537.6029
Zero-point vibrational energy (Hartree): 0.177648
Internal energy at 0 K (Hartree): -461.362816
Internal energy at 298.15 K (Hartree): -461.351441
Enthalpy at 298.15 K (Hartree): -461.350496
Free energy at 298.15 K (Hartree): -461.400753
Heat capacity at 298.15 K (cal/mol K): 39.055
Atomization energy at 0 K (kcal/mol): -1935.9725690391
Atomization energy at 298.15 K (kcal/mol): -1947.498026842
Atomization enthalpy at 298.15 K (kcal/mol): -1959.352299361
Atomization free energy at 298.15 K (kcal/mol): -1796.6404706791