Molecule SMILES: CCn1cc(nc1)C#N
Rotational constants A, B, C (GHz): 4.66102, 0.92353, 0.81811
Dipole moment mu (Debye): 8.0532
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1380.9451
Zero-point vibrational energy (Hartree): 0.126182
Internal energy at 0 K (Hartree): -396.988413
Internal energy at 298.15 K (Hartree): -396.980174
Enthalpy at 298.15 K (Hartree): -396.97923
Free energy at 298.15 K (Hartree): -397.022141
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1665.588981083
Atomization energy at 298.15 K (kcal/mol): -1674.63954339
Atomization enthalpy at 298.15 K (kcal/mol): -1683.529463393
Atomization free energy at 298.15 K (kcal/mol): -1556.886852031