Molecule SMILES: CNc1cc[nH]c1C#N
Rotational constants A, B, C (GHz): 2.21147, 1.55218, 0.92064
Dipole moment mu (Debye): 4.297
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1217.2018
Zero-point vibrational energy (Hartree): 0.126277
Internal energy at 0 K (Hartree): -396.978196
Internal energy at 298.15 K (Hartree): -396.969593
Enthalpy at 298.15 K (Hartree): -396.968649
Free energy at 298.15 K (Hartree): -397.011678
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1659.17772163
Atomization energy at 298.15 K (kcal/mol): -1667.999870661
Atomization enthalpy at 298.15 K (kcal/mol): -1676.889790664
Atomization free energy at 298.15 K (kcal/mol): -1550.321225364