Molecule SMILES: NC(C#N)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.30369, 1.14323, 1.06132
Dipole moment mu (Debye): 5.1412
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1141.466
Zero-point vibrational energy (Hartree): 0.102176
Internal energy at 0 K (Hartree): -432.856259
Internal energy at 298.15 K (Hartree): -432.848298
Enthalpy at 298.15 K (Hartree): -432.847354
Free energy at 298.15 K (Hartree): -432.889772
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1446.3279238481
Atomization energy at 298.15 K (kcal/mol): -1453.77520066
Atomization enthalpy at 298.15 K (kcal/mol): -1461.479128653
Atomization free energy at 298.15 K (kcal/mol): -1350.605818461