Molecule SMILES: C1OC2CCCOC12
Rotational constants A, B, C (GHz): 3.39823, 2.21546, 1.6093
Dipole moment mu (Debye): 1.7124
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 835.8766
Zero-point vibrational energy (Hartree): 0.156293
Internal energy at 0 K (Hartree): -384.92638
Internal energy at 298.15 K (Hartree): -384.919693
Enthalpy at 298.15 K (Hartree): -384.918749
Free energy at 298.15 K (Hartree): -384.957204
Heat capacity at 298.15 K (cal/mol K): 26.166
Atomization energy at 0 K (kcal/mol): -1702.9715747401
Atomization energy at 298.15 K (kcal/mol): -1714.773136503
Atomization enthalpy at 298.15 K (kcal/mol): -1724.849676025
Atomization free energy at 298.15 K (kcal/mol): -1581.930108712