Molecule SMILES: C1C2OC(C12)C1CCO1
Rotational constants A, B, C (GHz): 4.7349, 1.03351, 0.92464
Dipole moment mu (Debye): 0.2476
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1288.4249
Zero-point vibrational energy (Hartree): 0.159574
Internal energy at 0 K (Hartree): -422.956087
Internal energy at 298.15 K (Hartree): -422.948151
Enthalpy at 298.15 K (Hartree): -422.947207
Free energy at 298.15 K (Hartree): -422.989536
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1817.7649336551
Atomization energy at 298.15 K (kcal/mol): -1829.6719169301
Atomization enthalpy at 298.15 K (kcal/mol): -1840.340824948
Atomization free energy at 298.15 K (kcal/mol): -1689.243560347