Molecule SMILES: CC(OC(C)C=O)C=O
Rotational constants A, B, C (GHz): 3.54068, 0.78584, 0.67131
Dipole moment mu (Debye): 1.4638
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1627.1871
Zero-point vibrational energy (Hartree): 0.153372
Internal energy at 0 K (Hartree): -460.171572
Internal energy at 298.15 K (Hartree): -460.160783
Enthalpy at 298.15 K (Hartree): -460.159839
Free energy at 298.15 K (Hartree): -460.209295
Heat capacity at 298.15 K (cal/mol K): 36.568
Atomization energy at 0 K (kcal/mol): -1816.3078577571
Atomization energy at 298.15 K (kcal/mol): -1826.4239303461
Atomization enthalpy at 298.15 K (kcal/mol): -1837.092838364
Atomization free energy at 298.15 K (kcal/mol): -1690.2124342431