Molecule SMILES: Cc1cc([nH]n1)CC#N
Rotational constants A, B, C (GHz): 5.83811, 0.89599, 0.78632
Dipole moment mu (Debye): 3.5192
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1398.0995
Zero-point vibrational energy (Hartree): 0.125406
Internal energy at 0 K (Hartree): -396.974967
Internal energy at 298.15 K (Hartree): -396.966331
Enthalpy at 298.15 K (Hartree): -396.965386
Free energy at 298.15 K (Hartree): -397.010152
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1657.151495069
Atomization energy at 298.15 K (kcal/mol): -1665.9529363031
Atomization enthalpy at 298.15 K (kcal/mol): -1674.842228797
Atomization free energy at 298.15 K (kcal/mol): -1549.36364663