Molecule SMILES: CC(C#N)N1CC(=O)C1
Rotational constants A, B, C (GHz): 2.92272, 1.121, 0.9637
Dipole moment mu (Debye): 3.8501
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1244.4536
Zero-point vibrational energy (Hartree): 0.134286
Internal energy at 0 K (Hartree): -418.009332
Internal energy at 298.15 K (Hartree): -418.000396
Enthalpy at 298.15 K (Hartree): -417.999451
Free energy at 298.15 K (Hartree): -418.043441
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1690.644160435
Atomization energy at 298.15 K (kcal/mol): -1700.1459017131
Atomization enthalpy at 298.15 K (kcal/mol): -1709.628190212
Atomization free energy at 298.15 K (kcal/mol): -1575.547714673