Molecule SMILES: OC1CCNC(C1)C#N
Rotational constants A, B, C (GHz): 2.40743, 1.33115, 1.09045
Dipole moment mu (Debye): 2.8894
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1170.7352
Zero-point vibrational energy (Hartree): 0.161716
Internal energy at 0 K (Hartree): -419.225797
Internal energy at 298.15 K (Hartree): -419.217295
Enthalpy at 298.15 K (Hartree): -419.21635
Free energy at 298.15 K (Hartree): -419.258812
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1826.135276206
Atomization energy at 298.15 K (kcal/mol): -1837.6864618781
Atomization enthalpy at 298.15 K (kcal/mol): -1848.354742387
Atomization free energy at 298.15 K (kcal/mol): -1696.981373826