Molecule SMILES: CN1C(C#N)C1C1CC1
Rotational constants A, B, C (GHz): 2.44797, 1.24779, 1.02471
Dipole moment mu (Debye): 3.1774
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1243.4673
Zero-point vibrational energy (Hartree): 0.158781
Internal energy at 0 K (Hartree): -382.036606
Internal energy at 298.15 K (Hartree): -382.027464
Enthalpy at 298.15 K (Hartree): -382.02652
Free energy at 298.15 K (Hartree): -382.071007
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1844.09207375
Atomization energy at 298.15 K (kcal/mol): -1855.242281171
Atomization enthalpy at 298.15 K (kcal/mol): -1865.911189189
Atomization free energy at 298.15 K (kcal/mol): -1716.063922516