Molecule SMILES: C1CCN(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.21592, 1.20267, 0.90352
Dipole moment mu (Debye): 5.7382
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1245.2284
Zero-point vibrational energy (Hartree): 0.137816
Internal energy at 0 K (Hartree): -418.058619
Internal energy at 298.15 K (Hartree): -418.050207
Enthalpy at 298.15 K (Hartree): -418.049263
Free energy at 298.15 K (Hartree): -418.092466
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1721.572196518
Atomization energy at 298.15 K (kcal/mol): -1731.402752512
Atomization enthalpy at 298.15 K (kcal/mol): -1740.88566852
Atomization free energy at 298.15 K (kcal/mol): -1606.311343398