Molecule SMILES: NC1C(C#N)C11COC1
Rotational constants A, B, C (GHz): 2.60344, 1.28644, 1.10245
Dipole moment mu (Debye): 3.2397
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1144.3126
Zero-point vibrational energy (Hartree): 0.13605
Internal energy at 0 K (Hartree): -417.968723
Internal energy at 298.15 K (Hartree): -417.959932
Enthalpy at 298.15 K (Hartree): -417.958988
Free energy at 298.15 K (Hartree): -418.00262
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1665.161647454
Atomization energy at 298.15 K (kcal/mol): -1674.754377537
Atomization enthalpy at 298.15 K (kcal/mol): -1684.237293545
Atomization free energy at 298.15 K (kcal/mol): -1549.932169784