Molecule SMILES: CCN1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.84349, 0.88629, 0.8405
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1411.6598
Zero-point vibrational energy (Hartree): 0.134204
Internal energy at 0 K (Hartree): -417.994812
Internal energy at 298.15 K (Hartree): -417.985509
Enthalpy at 298.15 K (Hartree): -417.984564
Free energy at 298.15 K (Hartree): -418.029768
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1681.5327297551
Atomization energy at 298.15 K (kcal/mol): -1690.80417523
Atomization enthalpy at 298.15 K (kcal/mol): -1700.286463729
Atomization free energy at 298.15 K (kcal/mol): -1566.967784116