Molecule SMILES: CCOCC(O)CC
Rotational constants A, B, C (GHz): 3.83903, 0.88, 0.75162
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1582.1776
Zero-point vibrational energy (Hartree): 0.197402
Internal energy at 0 K (Hartree): -387.339204
Internal energy at 298.15 K (Hartree): -387.328603
Enthalpy at 298.15 K (Hartree): -387.327659
Free energy at 298.15 K (Hartree): -387.375423
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -1961.3371103281
Atomization energy at 298.15 K (kcal/mol): -1974.236812841
Atomization enthalpy at 298.15 K (kcal/mol): -1986.685336383
Atomization free energy at 298.15 K (kcal/mol): -1816.939131811