Molecule SMILES: C1CC11OCC2OC12
Rotational constants A, B, C (GHz): 4.10598, 2.00436, 1.67196
Dipole moment mu (Debye): 2.1625
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 805.1406
Zero-point vibrational energy (Hartree): 0.130942
Internal energy at 0 K (Hartree): -383.703077
Internal energy at 298.15 K (Hartree): -383.696579
Enthalpy at 298.15 K (Hartree): -383.695635
Free energy at 298.15 K (Hartree): -383.733575
Heat capacity at 298.15 K (cal/mol K): 25.678
Atomization energy at 0 K (kcal/mol): -1563.1895524271
Atomization energy at 298.15 K (kcal/mol): -1573.332607903
Atomization enthalpy at 298.15 K (kcal/mol): -1582.223155415
Atomization free energy at 298.15 K (kcal/mol): -1455.314480237