Molecule SMILES: OC1=CC=CN=CC1=N
Rotational constants A, B, C (GHz): 2.69168, 1.68767, 1.05371
Dipole moment mu (Debye): 2.9499
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1067.6183
Zero-point vibrational energy (Hartree): 0.114652
Internal energy at 0 K (Hartree): -416.81928
Internal energy at 298.15 K (Hartree): -416.811924
Enthalpy at 298.15 K (Hartree): -416.810979
Free energy at 298.15 K (Hartree): -416.851594
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1571.727439881
Atomization energy at 298.15 K (kcal/mol): -1580.443539891
Atomization enthalpy at 298.15 K (kcal/mol): -1588.73983638
Atomization free energy at 298.15 K (kcal/mol): -1468.8755772361