Molecule SMILES: CC(O)C(C)OCC=O
Rotational constants A, B, C (GHz): 2.69927, 0.80991, 0.71611
Dipole moment mu (Debye): 2.0135
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1641.6218
Zero-point vibrational energy (Hartree): 0.177643
Internal energy at 0 K (Hartree): -461.364017
Internal energy at 298.15 K (Hartree): -461.352828
Enthalpy at 298.15 K (Hartree): -461.351884
Free energy at 298.15 K (Hartree): -461.40177
Heat capacity at 298.15 K (cal/mol K): 38.784
Atomization energy at 0 K (kcal/mol): -1936.7262073481
Atomization energy at 298.15 K (kcal/mol): -1948.3683818251
Atomization enthalpy at 298.15 K (kcal/mol): -1960.223281853
Atomization free energy at 298.15 K (kcal/mol): -1797.278647332