Molecule SMILES: CNc1nc(on1)C#N
Rotational constants A, B, C (GHz): 7.08014, 0.90507, 0.80729
Dipole moment mu (Debye): 4.7917
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1327.1099
Zero-point vibrational energy (Hartree): 0.089859
Internal energy at 0 K (Hartree): -448.929248
Internal energy at 298.15 K (Hartree): -448.921151
Enthalpy at 298.15 K (Hartree): -448.920207
Free energy at 298.15 K (Hartree): -448.962368
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1343.525006905
Atomization energy at 298.15 K (kcal/mol): -1349.99776224
Atomization enthalpy at 298.15 K (kcal/mol): -1357.108694228
Atomization free energy at 298.15 K (kcal/mol): -1253.933664448