Molecule SMILES: CCn1cncc1C#N
Rotational constants A, B, C (GHz): 2.10284, 1.76849, 1.03359
Dipole moment mu (Debye): 3.9521
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1127.0478
Zero-point vibrational energy (Hartree): 0.126451
Internal energy at 0 K (Hartree): -396.989224
Internal energy at 298.15 K (Hartree): -396.981035
Enthalpy at 298.15 K (Hartree): -396.980091
Free energy at 298.15 K (Hartree): -397.022689
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1666.097890882
Atomization energy at 298.15 K (kcal/mol): -1675.1798286391
Atomization enthalpy at 298.15 K (kcal/mol): -1684.069748642
Atomization free energy at 298.15 K (kcal/mol): -1557.230726963