Molecule SMILES: CC1CNC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.11784, 1.68491, 1.11407
Dipole moment mu (Debye): 5.6536
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1107.5285
Zero-point vibrational energy (Hartree): 0.137404
Internal energy at 0 K (Hartree): -418.071987
Internal energy at 298.15 K (Hartree): -418.063468
Enthalpy at 298.15 K (Hartree): -418.062524
Free energy at 298.15 K (Hartree): -418.105367
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1729.96073683
Atomization energy at 298.15 K (kcal/mol): -1739.724149361
Atomization enthalpy at 298.15 K (kcal/mol): -1749.207065369
Atomization free energy at 298.15 K (kcal/mol): -1614.406837007