Molecule SMILES: CCOC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 4.4212, 0.81805, 0.69939
Dipole moment mu (Debye): 0.3164
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1608.4288
Zero-point vibrational energy (Hartree): 0.132781
Internal energy at 0 K (Hartree): -496.155535
Internal energy at 298.15 K (Hartree): -496.145239
Enthalpy at 298.15 K (Hartree): -496.144295
Free energy at 298.15 K (Hartree): -496.194149
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1669.9112630751
Atomization energy at 298.15 K (kcal/mol): -1678.558964604
Atomization enthalpy at 298.15 K (kcal/mol): -1688.0418806121
Atomization free energy at 298.15 K (kcal/mol): -1557.48988818