Molecule SMILES: Cc1cc([nH]c1N)C#N
Rotational constants A, B, C (GHz): 3.65741, 1.08518, 0.84275
Dipole moment mu (Debye): 6.0579
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1308.6277
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -396.989977
Internal energy at 298.15 K (Hartree): -396.981023
Enthalpy at 298.15 K (Hartree): -396.980079
Free energy at 298.15 K (Hartree): -397.023751
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1666.570405159
Atomization energy at 298.15 K (kcal/mol): -1675.172298531
Atomization enthalpy at 298.15 K (kcal/mol): -1684.062218534
Atomization free energy at 298.15 K (kcal/mol): -1557.8971415211