Molecule SMILES: CNc1cnoc1C#N
Rotational constants A, B, C (GHz): 2.28965, 1.53258, 0.92621
Dipole moment mu (Debye): 5.6201
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1182.3643
Zero-point vibrational energy (Hartree): 0.101642
Internal energy at 0 K (Hartree): -432.860435
Internal energy at 298.15 K (Hartree): -432.85224
Enthalpy at 298.15 K (Hartree): -432.851296
Free energy at 298.15 K (Hartree): -432.893797
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1448.948401432
Atomization energy at 298.15 K (kcal/mol): -1456.248841138
Atomization enthalpy at 298.15 K (kcal/mol): -1463.952769131
Atomization free energy at 298.15 K (kcal/mol): -1353.131542186