Molecule SMILES: OC12CC3OC(C1)OC23
Rotational constants A, B, C (GHz): 2.92756, 1.92038, 1.66647
Dipole moment mu (Debye): 2.118
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 859.9324
Zero-point vibrational energy (Hartree): 0.138115
Internal energy at 0 K (Hartree): -458.959255
Internal energy at 298.15 K (Hartree): -458.952768
Enthalpy at 298.15 K (Hartree): -458.951824
Free energy at 298.15 K (Hartree): -458.989706
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1683.4196493181
Atomization energy at 298.15 K (kcal/mol): -1694.458160137
Atomization enthalpy at 298.15 K (kcal/mol): -1703.941076145
Atomization free energy at 298.15 K (kcal/mol): -1566.131942128