Molecule SMILES: COC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.57343, 1.20427, 0.87405
Dipole moment mu (Debye): 4.7509
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1323.5912
Zero-point vibrational energy (Hartree): 0.146289
Internal energy at 0 K (Hartree): -439.058868
Internal energy at 298.15 K (Hartree): -439.049403
Enthalpy at 298.15 K (Hartree): -439.048458
Free energy at 298.15 K (Hartree): -439.094276
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1733.6567648401
Atomization energy at 298.15 K (kcal/mol): -1743.7151066011
Atomization enthalpy at 298.15 K (kcal/mol): -1753.790391105
Atomization free energy at 298.15 K (kcal/mol): -1612.74205563