Molecule SMILES: Cc1cnc([nH]1)CC#N
Rotational constants A, B, C (GHz): 3.43728, 1.10001, 0.84509
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1310.4708
Zero-point vibrational energy (Hartree): 0.125503
Internal energy at 0 K (Hartree): -396.994907
Internal energy at 298.15 K (Hartree): -396.986338
Enthalpy at 298.15 K (Hartree): -396.985393
Free energy at 298.15 K (Hartree): -397.029715
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1669.664024529
Atomization energy at 298.15 K (kcal/mol): -1678.5075088661
Atomization enthalpy at 298.15 K (kcal/mol): -1687.39680136
Atomization free energy at 298.15 K (kcal/mol): -1561.639605197