Molecule SMILES: CN1C(CC#N)C1(C)C
Rotational constants A, B, C (GHz): 2.93131, 0.99097, 0.93275
Dipole moment mu (Debye): 4.431
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1380.1759
Zero-point vibrational energy (Hartree): 0.179871
Internal energy at 0 K (Hartree): -383.261928
Internal energy at 298.15 K (Hartree): -383.251351
Enthalpy at 298.15 K (Hartree): -383.250407
Free energy at 298.15 K (Hartree): -383.297762
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -1985.141036734
Atomization energy at 298.15 K (kcal/mol): -1997.167874228
Atomization enthalpy at 298.15 K (kcal/mol): -2009.022774256
Atomization free energy at 298.15 K (kcal/mol): -1844.641144125