Molecule SMILES: CC1OCC(CCO)O1
Rotational constants A, B, C (GHz): 3.66646, 0.80913, 0.70412
Dipole moment mu (Debye): 1.5813
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1627.7525
Zero-point vibrational energy (Hartree): 0.18144
Internal energy at 0 K (Hartree): -461.366171
Internal energy at 298.15 K (Hartree): -461.356215
Enthalpy at 298.15 K (Hartree): -461.35527
Free energy at 298.15 K (Hartree): -461.402227
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -1938.0778617341
Atomization energy at 298.15 K (kcal/mol): -1950.4937548081
Atomization enthalpy at 298.15 K (kcal/mol): -1962.348027327
Atomization free energy at 298.15 K (kcal/mol): -1797.565418945