Molecule SMILES: CCOC(=O)C(C)OC
Rotational constants A, B, C (GHz): 2.40684, 1.04758, 0.79217
Dipole moment mu (Debye): 2.6876
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1523.2792
Zero-point vibrational energy (Hartree): 0.178954
Internal energy at 0 K (Hartree): -461.391278
Internal energy at 298.15 K (Hartree): -461.380154
Enthalpy at 298.15 K (Hartree): -461.37921
Free energy at 298.15 K (Hartree): -461.428974
Heat capacity at 298.15 K (cal/mol K): 38.052
Atomization energy at 0 K (kcal/mol): -1953.8327301971
Atomization energy at 298.15 K (kcal/mol): -1965.5156927591
Atomization enthalpy at 298.15 K (kcal/mol): -1977.3705927871
Atomization free energy at 298.15 K (kcal/mol): -1814.349402168