Molecule SMILES: CN1CC1C(C=O)C#N
Rotational constants A, B, C (GHz): 2.10271, 1.39115, 0.91662
Dipole moment mu (Debye): 2.3517
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1251.6386
Zero-point vibrational energy (Hartree): 0.133659
Internal energy at 0 K (Hartree): -417.985261
Internal energy at 298.15 K (Hartree): -417.975791
Enthalpy at 298.15 K (Hartree): -417.974847
Free energy at 298.15 K (Hartree): -418.020548
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1675.539391296
Atomization energy at 298.15 K (kcal/mol): -1684.7060427681
Atomization enthalpy at 298.15 K (kcal/mol): -1694.188958776
Atomization free energy at 298.15 K (kcal/mol): -1561.1821511361