Molecule SMILES: CC(=O)COCC(=O)C
Rotational constants A, B, C (GHz): 3.71716, 0.79725, 0.747
Dipole moment mu (Debye): 4.794
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1575.9964
Zero-point vibrational energy (Hartree): 0.15397
Internal energy at 0 K (Hartree): -460.189318
Internal energy at 298.15 K (Hartree): -460.178503
Enthalpy at 298.15 K (Hartree): -460.177559
Free energy at 298.15 K (Hartree): -460.227532
Heat capacity at 298.15 K (cal/mol K): 36.506
Atomization energy at 0 K (kcal/mol): -1827.4436324711
Atomization energy at 298.15 K (kcal/mol): -1837.543389826
Atomization enthalpy at 298.15 K (kcal/mol): -1848.212297844
Atomization free energy at 298.15 K (kcal/mol): -1701.656315876