Molecule SMILES: C(#N)c1c(non1)N
Rotational constants A, B, C (GHz): 3.76128, 1.99854, 1.30618
Dipole moment mu (Debye): 3.6626
Isotropic polarizability alpha (Bohr^3): 55.84
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 819.4066
Zero-point vibrational energy (Hartree): 0.061348
Internal energy at 0 K (Hartree): -409.605905
Internal energy at 298.15 K (Hartree): -409.59942
Enthalpy at 298.15 K (Hartree): -409.598476
Free energy at 298.15 K (Hartree): -409.636631
Heat capacity at 298.15 K (cal/mol K): 23.39
Atomization energy at 0 K (kcal/mol): -1044.81503518
Atomization energy at 298.15 K (kcal/mol): -1049.633049282
Atomization enthalpy at 298.15 K (kcal/mol): -1054.965620764
Atomization free energy at 298.15 K (kcal/mol): -976.219516354