Molecule SMILES: CCN1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.35992, 1.24787, 0.94395
Dipole moment mu (Debye): 3.0115
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1270.4647
Zero-point vibrational energy (Hartree): 0.133526
Internal energy at 0 K (Hartree): -417.996044
Internal energy at 298.15 K (Hartree): -417.986657
Enthalpy at 298.15 K (Hartree): -417.985713
Free energy at 298.15 K (Hartree): -418.030477
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1682.305820843
Atomization energy at 298.15 K (kcal/mol): -1691.524555562
Atomization enthalpy at 298.15 K (kcal/mol): -1701.00747157
Atomization free energy at 298.15 K (kcal/mol): -1567.4126879971