Molecule SMILES: CC(OC=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.47794, 0.99178, 0.74731
Dipole moment mu (Debye): 3.0839
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1461.9322
Zero-point vibrational energy (Hartree): 0.131686
Internal energy at 0 K (Hartree): -496.132906
Internal energy at 298.15 K (Hartree): -496.122806
Enthalpy at 298.15 K (Hartree): -496.121862
Free energy at 298.15 K (Hartree): -496.169705
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1655.7113619141
Atomization energy at 298.15 K (kcal/mol): -1664.4820552071
Atomization enthalpy at 298.15 K (kcal/mol): -1673.9649712151
Atomization free energy at 298.15 K (kcal/mol): -1542.1510581841