Molecule SMILES: C1CC1NCC(=O)C#N
Rotational constants A, B, C (GHz): 4.10585, 0.83261, 0.79247
Dipole moment mu (Debye): 2.7857
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 1454.9108
Zero-point vibrational energy (Hartree): 0.134595
Internal energy at 0 K (Hartree): -417.994067
Internal energy at 298.15 K (Hartree): -417.984799
Enthalpy at 298.15 K (Hartree): -417.983855
Free energy at 298.15 K (Hartree): -418.029385
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1681.06523555
Atomization energy at 298.15 K (kcal/mol): -1690.3586438401
Atomization enthalpy at 298.15 K (kcal/mol): -1699.841559848
Atomization free energy at 298.15 K (kcal/mol): -1566.727448169