Molecule SMILES: CC(O)C(C)(O)C(C)=O
Rotational constants A, B, C (GHz): 2.19845, 1.31786, 1.19754
Dipole moment mu (Debye): 2.2656
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1197.8663
Zero-point vibrational energy (Hartree): 0.177653
Internal energy at 0 K (Hartree): -461.388758
Internal energy at 298.15 K (Hartree): -461.377663
Enthalpy at 298.15 K (Hartree): -461.376719
Free energy at 298.15 K (Hartree): -461.424594
Heat capacity at 298.15 K (cal/mol K): 40.728
Atomization energy at 0 K (kcal/mol): -1952.2514075171
Atomization energy at 298.15 K (kcal/mol): -1963.95256784
Atomization enthalpy at 298.15 K (kcal/mol): -1975.807467868
Atomization free energy at 298.15 K (kcal/mol): -1811.600912748