Molecule SMILES: CCOCC1OCC1O
Rotational constants A, B, C (GHz): 3.82626, 0.74617, 0.66431
Dipole moment mu (Debye): 2.7
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1745.3883
Zero-point vibrational energy (Hartree): 0.179983
Internal energy at 0 K (Hartree): -461.325895
Internal energy at 298.15 K (Hartree): -461.315474
Enthalpy at 298.15 K (Hartree): -461.31453
Free energy at 298.15 K (Hartree): -461.362982
Heat capacity at 298.15 K (cal/mol K): 36.012
Atomization energy at 0 K (kcal/mol): -1912.8043092501
Atomization energy at 298.15 K (kcal/mol): -1924.928410639
Atomization enthalpy at 298.15 K (kcal/mol): -1936.783310667
Atomization free energy at 298.15 K (kcal/mol): -1772.9388282401