Molecule SMILES: Cc1cc(c([nH]1)N)C#N
Rotational constants A, B, C (GHz): 3.14366, 1.21366, 0.88212
Dipole moment mu (Debye): 6.2921
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1266.0436
Zero-point vibrational energy (Hartree): 0.125806
Internal energy at 0 K (Hartree): -396.995712
Internal energy at 298.15 K (Hartree): -396.986904
Enthalpy at 298.15 K (Hartree): -396.98596
Free energy at 298.15 K (Hartree): -397.029082
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1670.1691692741
Atomization energy at 298.15 K (kcal/mol): -1678.86267896
Atomization enthalpy at 298.15 K (kcal/mol): -1687.752598963
Atomization free energy at 298.15 K (kcal/mol): -1561.2423920001