Molecule SMILES: Cn1ccc(c1N)C#N
Rotational constants A, B, C (GHz): 3.3529, 1.30762, 0.94849
Dipole moment mu (Debye): 6.2827
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1181.5231
Zero-point vibrational energy (Hartree): 0.126042
Internal energy at 0 K (Hartree): -396.985983
Internal energy at 298.15 K (Hartree): -396.977314
Enthalpy at 298.15 K (Hartree): -396.97637
Free energy at 298.15 K (Hartree): -397.019328
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1664.064134213
Atomization energy at 298.15 K (kcal/mol): -1672.84486765
Atomization enthalpy at 298.15 K (kcal/mol): -1681.734787653
Atomization free energy at 298.15 K (kcal/mol): -1555.121669214