Molecule SMILES: c1cc([nH]c1C#N)N
Rotational constants A, B, C (GHz): 6.14759, 1.34636, 1.10676
Dipole moment mu (Debye): 5.9805
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 989.5458
Zero-point vibrational energy (Hartree): 0.098108
Internal energy at 0 K (Hartree): -357.696558
Internal energy at 298.15 K (Hartree): -357.689435
Enthalpy at 298.15 K (Hartree): -357.688491
Free energy at 298.15 K (Hartree): -357.727779
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1386.63801275
Atomization energy at 298.15 K (kcal/mol): -1393.72258936
Atomization enthalpy at 298.15 K (kcal/mol): -1400.834148857
Atomization free energy at 298.15 K (kcal/mol): -1298.860798812