Molecule SMILES: C(#N)c1c(onn1)C#N
Rotational constants A, B, C (GHz): 2.07883, 1.90518, 0.99411
Dipole moment mu (Debye): 1.8457
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.3237
LUMO energy (Hartree): -0.1305
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1028.8825
Zero-point vibrational energy (Hartree): 0.042406
Internal energy at 0 K (Hartree): -446.50805
Internal energy at 298.15 K (Hartree): -446.501142
Enthalpy at 298.15 K (Hartree): -446.500198
Free energy at 298.15 K (Hartree): -446.539967
Heat capacity at 298.15 K (cal/mol K): 23.942
Atomization energy at 0 K (kcal/mol): -1079.904710951
Atomization energy at 298.15 K (kcal/mol): -1083.569363511
Atomization enthalpy at 298.15 K (kcal/mol): -1088.308311479
Atomization free energy at 298.15 K (kcal/mol): -1016.300398711