Molecule SMILES: CC1C(C#N)C1N(C)C
Rotational constants A, B, C (GHz): 2.07444, 1.45017, 1.08088
Dipole moment mu (Debye): 4.4058
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1232.7177
Zero-point vibrational energy (Hartree): 0.181295
Internal energy at 0 K (Hartree): -383.263134
Internal energy at 298.15 K (Hartree): -383.253054
Enthalpy at 298.15 K (Hartree): -383.25211
Free energy at 298.15 K (Hartree): -383.29782
Heat capacity at 298.15 K (cal/mol K): 36.81
Atomization energy at 0 K (kcal/mol): -1985.897812588
Atomization energy at 298.15 K (kcal/mol): -1998.2365220551
Atomization enthalpy at 298.15 K (kcal/mol): -2010.091422083
Atomization free energy at 298.15 K (kcal/mol): -1844.677539647