Molecule SMILES: C1C23OCOC12C1OC31
Rotational constants A, B, C (GHz): 3.58174, 1.71145, 1.67604
Dipole moment mu (Debye): 1.3429
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 840.5258
Zero-point vibrational energy (Hartree): 0.112351
Internal energy at 0 K (Hartree): -457.643187
Internal energy at 298.15 K (Hartree): -457.636757
Enthalpy at 298.15 K (Hartree): -457.635813
Free energy at 298.15 K (Hartree): -457.673704
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1485.4267546201
Atomization energy at 298.15 K (kcal/mol): -1494.723927964
Atomization enthalpy at 298.15 K (kcal/mol): -1503.020851962
Atomization free energy at 298.15 K (kcal/mol): -1381.551424796