Molecule SMILES: COC(CCO)C(C)=O
Rotational constants A, B, C (GHz): 2.12102, 0.992, 0.73992
Dipole moment mu (Debye): 1.3474
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1574.1261
Zero-point vibrational energy (Hartree): 0.178324
Internal energy at 0 K (Hartree): -461.363428
Internal energy at 298.15 K (Hartree): -461.352034
Enthalpy at 298.15 K (Hartree): -461.35109
Free energy at 298.15 K (Hartree): -461.401162
Heat capacity at 298.15 K (cal/mol K): 38.86
Atomization energy at 0 K (kcal/mol): -1936.3566045471
Atomization energy at 298.15 K (kcal/mol): -1947.8701396791
Atomization enthalpy at 298.15 K (kcal/mol): -1959.7250397071
Atomization free energy at 298.15 K (kcal/mol): -1796.8971218601