Molecule SMILES: Cc1cnc([nH]1)C#N
Rotational constants A, B, C (GHz): 6.36013, 1.35088, 1.12202
Dipole moment mu (Debye): 6.1124
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 994.7718
Zero-point vibrational energy (Hartree): 0.097496
Internal energy at 0 K (Hartree): -357.703903
Internal energy at 298.15 K (Hartree): -357.696857
Enthalpy at 298.15 K (Hartree): -357.695913
Free energy at 298.15 K (Hartree): -357.735336
Heat capacity at 298.15 K (cal/mol K): 25.209
Atomization energy at 0 K (kcal/mol): -1391.247066355
Atomization energy at 298.15 K (kcal/mol): -1398.3799611581
Atomization enthalpy at 298.15 K (kcal/mol): -1405.491520655
Atomization free energy at 298.15 K (kcal/mol): -1303.602884325