Molecule SMILES: CCOCC(=O)COC
Rotational constants A, B, C (GHz): 6.79007, 0.53699, 0.50675
Dipole moment mu (Debye): 4.2921
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 2217.4956
Zero-point vibrational energy (Hartree): 0.17765
Internal energy at 0 K (Hartree): -461.348556
Internal energy at 298.15 K (Hartree): -461.337203
Enthalpy at 298.15 K (Hartree): -461.336258
Free energy at 298.15 K (Hartree): -461.387136
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -1927.0242906991
Atomization energy at 298.15 K (kcal/mol): -1938.5635537001
Atomization enthalpy at 298.15 K (kcal/mol): -1950.417826219
Atomization free energy at 298.15 K (kcal/mol): -1788.095680626