Molecule SMILES: OC1C2OC11CCOC21
Rotational constants A, B, C (GHz): 3.03615, 1.56805, 1.45113
Dipole moment mu (Debye): 1.5723
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 955.712
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -458.857257
Internal energy at 298.15 K (Hartree): -458.850192
Enthalpy at 298.15 K (Hartree): -458.849248
Free energy at 298.15 K (Hartree): -458.888647
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1619.4149863361
Atomization energy at 298.15 K (kcal/mol): -1630.090796953
Atomization enthalpy at 298.15 K (kcal/mol): -1639.573712961
Atomization free energy at 298.15 K (kcal/mol): -1502.716510097