Molecule SMILES: CCOC(CO)COC
Rotational constants A, B, C (GHz): 1.99508, 1.11881, 0.91955
Dipole moment mu (Debye): 1.9597
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1449.378
Zero-point vibrational energy (Hartree): 0.203475
Internal energy at 0 K (Hartree): -462.539184
Internal energy at 298.15 K (Hartree): -462.528081
Enthalpy at 298.15 K (Hartree): -462.527136
Free energy at 298.15 K (Hartree): -462.576187
Heat capacity at 298.15 K (cal/mol K): 39.054
Atomization energy at 0 K (kcal/mol): -2046.3024564371
Atomization energy at 298.15 K (kcal/mol): -2059.7757021761
Atomization enthalpy at 298.15 K (kcal/mol): -2072.815966705
Atomization free energy at 298.15 K (kcal/mol): -1893.0133028991