Molecule SMILES: Cc1ncc(n1C)C#N
Rotational constants A, B, C (GHz): 3.39254, 1.32258, 0.9631
Dipole moment mu (Debye): 4.4249
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1171.0703
Zero-point vibrational energy (Hartree): 0.125253
Internal energy at 0 K (Hartree): -396.996535
Internal energy at 298.15 K (Hartree): -396.987737
Enthalpy at 298.15 K (Hartree): -396.986793
Free energy at 298.15 K (Hartree): -397.030904
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1670.685609181
Atomization energy at 298.15 K (kcal/mol): -1679.385393957
Atomization enthalpy at 298.15 K (kcal/mol): -1688.27531396
Atomization free energy at 298.15 K (kcal/mol): -1562.385713398