Molecule SMILES: CNc1cc(on1)C#N
Rotational constants A, B, C (GHz): 4.75308, 0.95253, 0.80066
Dipole moment mu (Debye): 5.6726
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1344.4346
Zero-point vibrational energy (Hartree): 0.101583
Internal energy at 0 K (Hartree): -432.865261
Internal energy at 298.15 K (Hartree): -432.857093
Enthalpy at 298.15 K (Hartree): -432.856149
Free energy at 298.15 K (Hartree): -432.898586
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1451.976759866
Atomization energy at 298.15 K (kcal/mol): -1459.294142315
Atomization enthalpy at 298.15 K (kcal/mol): -1466.998070308
Atomization free energy at 298.15 K (kcal/mol): -1356.136682787