Molecule SMILES: CC(C)OC(CO)C=O
Rotational constants A, B, C (GHz): 2.16064, 1.10412, 0.80285
Dipole moment mu (Debye): 3.7881
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1476.9969
Zero-point vibrational energy (Hartree): 0.178241
Internal energy at 0 K (Hartree): -461.362792
Internal energy at 298.15 K (Hartree): -461.351819
Enthalpy at 298.15 K (Hartree): -461.350875
Free energy at 298.15 K (Hartree): -461.400222
Heat capacity at 298.15 K (cal/mol K): 38.455
Atomization energy at 0 K (kcal/mol): -1935.9575088231
Atomization energy at 298.15 K (kcal/mol): -1947.7352252441
Atomization enthalpy at 298.15 K (kcal/mol): -1959.590125272
Atomization free energy at 298.15 K (kcal/mol): -1796.3072634001