Molecule SMILES: CN1CCN=C1C#N
Rotational constants A, B, C (GHz): 3.50152, 1.91443, 1.2737
Dipole moment mu (Debye): 5.0063
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 918.2407
Zero-point vibrational energy (Hartree): 0.120283
Internal energy at 0 K (Hartree): -358.861842
Internal energy at 298.15 K (Hartree): -358.854235
Enthalpy at 298.15 K (Hartree): -358.853291
Free energy at 298.15 K (Hartree): -358.89389
Heat capacity at 298.15 K (cal/mol K): 26.826
Atomization energy at 0 K (kcal/mol): -1490.012590392
Atomization energy at 298.15 K (kcal/mol): -1498.570558134
Atomization enthalpy at 298.15 K (kcal/mol): -1506.868109641
Atomization free energy at 298.15 K (kcal/mol): -1389.383364625