Molecule SMILES: Cc1nc(cn1C)C#N
Rotational constants A, B, C (GHz): 3.88031, 1.10182, 0.86748
Dipole moment mu (Debye): 8.0761
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1287.1868
Zero-point vibrational energy (Hartree): 0.125066
Internal energy at 0 K (Hartree): -396.995539
Internal energy at 298.15 K (Hartree): -396.986747
Enthalpy at 298.15 K (Hartree): -396.985802
Free energy at 298.15 K (Hartree): -397.029799
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1670.060610217
Atomization energy at 298.15 K (kcal/mol): -1678.764160047
Atomization enthalpy at 298.15 K (kcal/mol): -1687.653452541
Atomization free energy at 298.15 K (kcal/mol): -1561.692315953