Molecule SMILES: CC(=O)CC(O)C(C)=O
Rotational constants A, B, C (GHz): 2.66001, 1.03477, 0.84808
Dipole moment mu (Debye): 3.1188
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1399.6681
Zero-point vibrational energy (Hartree): 0.154559
Internal energy at 0 K (Hartree): -460.206958
Internal energy at 298.15 K (Hartree): -460.196354
Enthalpy at 298.15 K (Hartree): -460.19541
Free energy at 298.15 K (Hartree): -460.243905
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -1838.5128912311
Atomization energy at 298.15 K (kcal/mol): -1848.7450529851
Atomization enthalpy at 298.15 K (kcal/mol): -1859.413961003
Atomization free energy at 298.15 K (kcal/mol): -1711.930520733