Molecule SMILES: Cc1cnc(n1C)C#N
Rotational constants A, B, C (GHz): 3.3655, 1.33954, 0.96982
Dipole moment mu (Debye): 6.2638
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1166.8362
Zero-point vibrational energy (Hartree): 0.125283
Internal energy at 0 K (Hartree): -396.991235
Internal energy at 298.15 K (Hartree): -396.982573
Enthalpy at 298.15 K (Hartree): -396.981629
Free energy at 298.15 K (Hartree): -397.024843
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1667.359811481
Atomization energy at 298.15 K (kcal/mol): -1676.144937481
Atomization enthalpy at 298.15 K (kcal/mol): -1685.034857484
Atomization free energy at 298.15 K (kcal/mol): -1558.582381349