Molecule SMILES: OC1C2OCC11COC21
Rotational constants A, B, C (GHz): 2.88222, 1.73739, 1.55747
Dipole moment mu (Debye): 1.5242
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 907.4014
Zero-point vibrational energy (Hartree): 0.137736
Internal energy at 0 K (Hartree): -458.870378
Internal energy at 298.15 K (Hartree): -458.863727
Enthalpy at 298.15 K (Hartree): -458.862783
Free energy at 298.15 K (Hartree): -458.901014
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1627.6485319251
Atomization energy at 298.15 K (kcal/mol): -1638.584131268
Atomization enthalpy at 298.15 K (kcal/mol): -1648.067047276
Atomization free energy at 298.15 K (kcal/mol): -1510.4769139