Molecule SMILES: c1cc(cnc1)CC#N
Rotational constants A, B, C (GHz): 4.43836, 1.05184, 0.87402
Dipole moment mu (Debye): 2.1125
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1247.1786
Zero-point vibrational energy (Hartree): 0.115351
Internal energy at 0 K (Hartree): -379.744464
Internal energy at 298.15 K (Hartree): -379.737035
Enthalpy at 298.15 K (Hartree): -379.736091
Free energy at 298.15 K (Hartree): -379.777842
Heat capacity at 298.15 K (cal/mol K): 27.159
Atomization energy at 0 K (kcal/mol): -1661.4555793
Atomization energy at 298.15 K (kcal/mol): -1670.126498662
Atomization enthalpy at 298.15 K (kcal/mol): -1678.42342266
Atomization free energy at 298.15 K (kcal/mol): -1559.527409903