Molecule SMILES: Cc1cnccc1C#N
Rotational constants A, B, C (GHz): 2.95682, 1.50234, 1.00234
Dipole moment mu (Debye): 1.832
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1110.646
Zero-point vibrational energy (Hartree): 0.114636
Internal energy at 0 K (Hartree): -379.752544
Internal energy at 298.15 K (Hartree): -379.744805
Enthalpy at 298.15 K (Hartree): -379.743861
Free energy at 298.15 K (Hartree): -379.785212
Heat capacity at 298.15 K (cal/mol K): 28.188
Atomization energy at 0 K (kcal/mol): -1666.52585202
Atomization energy at 298.15 K (kcal/mol): -1675.002243592
Atomization enthalpy at 298.15 K (kcal/mol): -1683.29916759
Atomization free energy at 298.15 K (kcal/mol): -1564.152151233