Molecule SMILES: CC1CCN1C(=N)C#N
Rotational constants A, B, C (GHz): 2.4177, 1.44663, 0.96144
Dipole moment mu (Debye): 3.42
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1216.9392
Zero-point vibrational energy (Hartree): 0.14793
Internal energy at 0 K (Hartree): -398.13488
Internal energy at 298.15 K (Hartree): -398.125777
Enthalpy at 298.15 K (Hartree): -398.124833
Free energy at 298.15 K (Hartree): -398.169278
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1757.155721872
Atomization energy at 298.15 K (kcal/mol): -1767.4412218911
Atomization enthalpy at 298.15 K (kcal/mol): -1777.517133904
Atomization free energy at 298.15 K (kcal/mol): -1635.5030620781