Molecule SMILES: CCN1CC1C(O)C#N
Rotational constants A, B, C (GHz): 3.58363, 0.88956, 0.77438
Dipole moment mu (Debye): 2.9224
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1487.9436
Zero-point vibrational energy (Hartree): 0.157591
Internal energy at 0 K (Hartree): -419.179169
Internal energy at 298.15 K (Hartree): -419.16928
Enthalpy at 298.15 K (Hartree): -419.168335
Free energy at 298.15 K (Hartree): -419.214504
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -1796.875786554
Atomization energy at 298.15 K (kcal/mol): -1807.5566172431
Atomization enthalpy at 298.15 K (kcal/mol): -1818.224897752
Atomization free energy at 298.15 K (kcal/mol): -1669.177705054