Molecule SMILES: CC(O)C(=O)OCC=O
Rotational constants A, B, C (GHz): 3.6638, 0.83484, 0.77749
Dipole moment mu (Debye): 2.6629
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1477.5632
Zero-point vibrational energy (Hartree): 0.131875
Internal energy at 0 K (Hartree): -496.136134
Internal energy at 298.15 K (Hartree): -496.126065
Enthalpy at 298.15 K (Hartree): -496.125121
Free energy at 298.15 K (Hartree): -496.172769
Heat capacity at 298.15 K (cal/mol K): 34.37
Atomization energy at 0 K (kcal/mol): -1657.7369609661
Atomization energy at 298.15 K (kcal/mol): -1666.527107038
Atomization enthalpy at 298.15 K (kcal/mol): -1676.010023046
Atomization free energy at 298.15 K (kcal/mol): -1544.0737457601