Molecule SMILES: CC(O)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.86013, 1.64033, 1.13873
Dipole moment mu (Debye): 2.5963
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1060.1223
Zero-point vibrational energy (Hartree): 0.150393
Internal energy at 0 K (Hartree): -422.098686
Internal energy at 298.15 K (Hartree): -422.089205
Enthalpy at 298.15 K (Hartree): -422.088261
Free energy at 298.15 K (Hartree): -422.132881
Heat capacity at 298.15 K (cal/mol K): 34.221
Atomization energy at 0 K (kcal/mol): -1674.4192877311
Atomization energy at 298.15 K (kcal/mol): -1684.466961839
Atomization enthalpy at 298.15 K (kcal/mol): -1694.543501361
Atomization free energy at 298.15 K (kcal/mol): -1555.2371308701