Molecule SMILES: COC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.33873, 1.57111, 1.09668
Dipole moment mu (Debye): 1.0638
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1163.3065
Zero-point vibrational energy (Hartree): 0.171634
Internal energy at 0 K (Hartree): -440.256142
Internal energy at 298.15 K (Hartree): -440.247388
Enthalpy at 298.15 K (Hartree): -440.246444
Free energy at 298.15 K (Hartree): -440.290404
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1857.1053553921
Atomization energy at 298.15 K (kcal/mol): -1869.38696154
Atomization enthalpy at 298.15 K (kcal/mol): -1880.648865563
Atomization free energy at 298.15 K (kcal/mol): -1722.100559096