Molecule SMILES: OCC1COC(O1)C=O
Rotational constants A, B, C (GHz): 3.48173, 1.00551, 0.85892
Dipole moment mu (Debye): 2.767
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1318.576
Zero-point vibrational energy (Hartree): 0.134593
Internal energy at 0 K (Hartree): -496.092544
Internal energy at 298.15 K (Hartree): -496.083661
Enthalpy at 298.15 K (Hartree): -496.082717
Free energy at 298.15 K (Hartree): -496.127408
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1630.3838436561
Atomization energy at 298.15 K (kcal/mol): -1639.918215402
Atomization enthalpy at 298.15 K (kcal/mol): -1649.40113141
Atomization free energy at 298.15 K (kcal/mol): -1515.609310011