Molecule SMILES: CN1CC11CCCOC1
Rotational constants A, B, C (GHz): 3.27382, 1.19983, 1.03577
Dipole moment mu (Debye): 2.0953
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1249.7631
Zero-point vibrational energy (Hartree): 0.195641
Internal energy at 0 K (Hartree): -404.326133
Internal energy at 298.15 K (Hartree): -404.317567
Enthalpy at 298.15 K (Hartree): -404.316623
Free energy at 298.15 K (Hartree): -404.358971
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -2037.3585706601
Atomization energy at 298.15 K (kcal/mol): -2051.5358814971
Atomization enthalpy at 298.15 K (kcal/mol): -2063.98377753
Atomization free energy at 298.15 K (kcal/mol): -1888.345263448