Molecule SMILES: CN(C)C1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.09241, 1.4801, 1.24462
Dipole moment mu (Debye): 2.1129
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1147.4554
Zero-point vibrational energy (Hartree): 0.170718
Internal energy at 0 K (Hartree): -399.295863
Internal energy at 298.15 K (Hartree): -399.286204
Enthalpy at 298.15 K (Hartree): -399.28526
Free energy at 298.15 K (Hartree): -399.330271
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1857.831383305
Atomization energy at 298.15 K (kcal/mol): -1869.545093808
Atomization enthalpy at 298.15 K (kcal/mol): -1880.806997831
Atomization free energy at 298.15 K (kcal/mol): -1722.814036829