Molecule SMILES: c1nc(no1)C#N
Rotational constants A, B, C (GHz): 10.09678, 2.0721, 1.71926
Dipole moment mu (Debye): 4.1925
Isotropic polarizability alpha (Bohr^3): 46.41
HOMO energy (Hartree): -0.3241
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 627.7821
Zero-point vibrational energy (Hartree): 0.045022
Internal energy at 0 K (Hartree): -354.29246
Internal energy at 298.15 K (Hartree): -354.287433
Enthalpy at 298.15 K (Hartree): -354.286489
Free energy at 298.15 K (Hartree): -354.321434
Heat capacity at 298.15 K (cal/mol K): 17.121
Atomization energy at 0 K (kcal/mol): -900.920318881
Atomization energy at 298.15 K (kcal/mol): -904.876135617
Atomization enthalpy at 298.15 K (kcal/mol): -909.023342598
Atomization free energy at 298.15 K (kcal/mol): -847.346110497