Molecule SMILES: c1c[nH]nc1CC#N
Rotational constants A, B, C (GHz): 6.07103, 1.29866, 1.13482
Dipole moment mu (Debye): 4.8974
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 983.5901
Zero-point vibrational energy (Hartree): 0.098096
Internal energy at 0 K (Hartree): -357.680579
Internal energy at 298.15 K (Hartree): -357.67377
Enthalpy at 298.15 K (Hartree): -357.672826
Free energy at 298.15 K (Hartree): -357.712766
Heat capacity at 298.15 K (cal/mol K): 24.32
Atomization energy at 0 K (kcal/mol): -1376.611046439
Atomization energy at 298.15 K (kcal/mol): -1383.892660875
Atomization enthalpy at 298.15 K (kcal/mol): -1391.004220372
Atomization free energy at 298.15 K (kcal/mol): -1289.440006195