Molecule SMILES: CC(CO)OCC(C)=O
Rotational constants A, B, C (GHz): 2.63273, 1.07611, 0.94321
Dipole moment mu (Debye): 4.4722
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1366.5799
Zero-point vibrational energy (Hartree): 0.178848
Internal energy at 0 K (Hartree): -461.370522
Internal energy at 298.15 K (Hartree): -461.359794
Enthalpy at 298.15 K (Hartree): -461.35885
Free energy at 298.15 K (Hartree): -461.407525
Heat capacity at 298.15 K (cal/mol K): 37.937
Atomization energy at 0 K (kcal/mol): -1940.8081533931
Atomization energy at 298.15 K (kcal/mol): -1952.739609519
Atomization enthalpy at 298.15 K (kcal/mol): -1964.594509547
Atomization free energy at 298.15 K (kcal/mol): -1800.889961627