Molecule SMILES: CCOCC(O)C(C)=O
Rotational constants A, B, C (GHz): 2.57997, 0.95719, 0.81864
Dipole moment mu (Debye): 2.9984
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1493.8938
Zero-point vibrational energy (Hartree): 0.179018
Internal energy at 0 K (Hartree): -461.374361
Internal energy at 298.15 K (Hartree): -461.363565
Enthalpy at 298.15 K (Hartree): -461.362621
Free energy at 298.15 K (Hartree): -461.411437
Heat capacity at 298.15 K (cal/mol K): 38.055
Atomization energy at 0 K (kcal/mol): -1943.2171604441
Atomization energy at 298.15 K (kcal/mol): -1955.105945958
Atomization enthalpy at 298.15 K (kcal/mol): -1966.960845986
Atomization free energy at 298.15 K (kcal/mol): -1803.3447768351