Molecule SMILES: OC1=CC=CC=NC1=N
Rotational constants A, B, C (GHz): 2.7617, 1.73351, 1.06501
Dipole moment mu (Debye): 2.4767
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1421
Electronic spatial extent r2 (Bohr^2): 1053.5081
Zero-point vibrational energy (Hartree): 0.115369
Internal energy at 0 K (Hartree): -416.846577
Internal energy at 298.15 K (Hartree): -416.839632
Enthalpy at 298.15 K (Hartree): -416.838688
Free energy at 298.15 K (Hartree): -416.878179
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1588.8565530541
Atomization energy at 298.15 K (kcal/mol): -1597.8305592631
Atomization enthalpy at 298.15 K (kcal/mol): -1606.127483261
Atomization free energy at 298.15 K (kcal/mol): -1485.557904001