Molecule SMILES: c1c(c(no1)C#N)N
Rotational constants A, B, C (GHz): 3.63062, 2.00265, 1.29231
Dipole moment mu (Debye): 5.2876
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 840.2177
Zero-point vibrational energy (Hartree): 0.07341
Internal energy at 0 K (Hartree): -393.574864
Internal energy at 298.15 K (Hartree): -393.568177
Enthalpy at 298.15 K (Hartree): -393.567233
Free energy at 298.15 K (Hartree): -393.60579
Heat capacity at 298.15 K (cal/mol K): 24.254
Atomization energy at 0 K (kcal/mol): -1173.940699655
Atomization energy at 298.15 K (kcal/mol): -1179.521137192
Atomization enthalpy at 298.15 K (kcal/mol): -1185.446704679
Atomization free energy at 298.15 K (kcal/mol): -1099.093308662