Molecule SMILES: C1CN1CCC(=O)C#N
Rotational constants A, B, C (GHz): 4.80971, 0.68418, 0.62415
Dipole moment mu (Debye): 3.7895
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1717.6884
Zero-point vibrational energy (Hartree): 0.13413
Internal energy at 0 K (Hartree): -417.991867
Internal energy at 298.15 K (Hartree): -417.982575
Enthalpy at 298.15 K (Hartree): -417.981631
Free energy at 298.15 K (Hartree): -418.027553
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1679.6847157501
Atomization energy at 298.15 K (kcal/mol): -1688.963063824
Atomization enthalpy at 298.15 K (kcal/mol): -1698.445979832
Atomization free energy at 298.15 K (kcal/mol): -1565.5778516811