Molecule SMILES: CC(C(C)=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.71672, 1.05889, 0.86883
Dipole moment mu (Debye): 4.8192
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1383.0787
Zero-point vibrational energy (Hartree): 0.154745
Internal energy at 0 K (Hartree): -460.198732
Internal energy at 298.15 K (Hartree): -460.188037
Enthalpy at 298.15 K (Hartree): -460.187093
Free energy at 298.15 K (Hartree): -460.23579
Heat capacity at 298.15 K (cal/mol K): 36.998
Atomization energy at 0 K (kcal/mol): -1833.3510021971
Atomization energy at 298.15 K (kcal/mol): -1843.526060632
Atomization enthalpy at 298.15 K (kcal/mol): -1854.1949686501
Atomization free energy at 298.15 K (kcal/mol): -1706.838285198