Molecule SMILES: C1CC(C1)CNCC#N
Rotational constants A, B, C (GHz): 5.71024, 0.58583, 0.55164
Dipole moment mu (Debye): 4.2238
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1981.9485
Zero-point vibrational energy (Hartree): 0.183183
Internal energy at 0 K (Hartree): -383.260024
Internal energy at 298.15 K (Hartree): -383.250417
Enthalpy at 298.15 K (Hartree): -383.249473
Free energy at 298.15 K (Hartree): -383.295912
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1983.946259598
Atomization energy at 298.15 K (kcal/mol): -1996.5817808221
Atomization enthalpy at 298.15 K (kcal/mol): -2008.43668085
Atomization free energy at 298.15 K (kcal/mol): -1843.480252475