Molecule SMILES: Cc1cc(c([nH]1)C#N)N
Rotational constants A, B, C (GHz): 2.90097, 1.26903, 0.88855
Dipole moment mu (Debye): 4.8946
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1258.4281
Zero-point vibrational energy (Hartree): 0.125516
Internal energy at 0 K (Hartree): -396.993563
Internal energy at 298.15 K (Hartree): -396.984584
Enthalpy at 298.15 K (Hartree): -396.98364
Free energy at 298.15 K (Hartree): -397.027511
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1668.820652433
Atomization energy at 298.15 K (kcal/mol): -1677.40685808
Atomization enthalpy at 298.15 K (kcal/mol): -1686.296778083
Atomization free energy at 298.15 K (kcal/mol): -1560.256575361