Molecule SMILES: C1C2NC3=C(C=CN3)C12
Rotational constants A, B, C (GHz): 3.99645, 1.56624, 1.22638
Dipole moment mu (Debye): 1.9417
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 997.0392
Zero-point vibrational energy (Hartree): 0.140113
Internal energy at 0 K (Hartree): -380.875923
Internal energy at 298.15 K (Hartree): -380.869215
Enthalpy at 298.15 K (Hartree): -380.868271
Free energy at 298.15 K (Hartree): -380.906624
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1743.604665017
Atomization energy at 298.15 K (kcal/mol): -1754.5051238561
Atomization enthalpy at 298.15 K (kcal/mol): -1763.988039864
Atomization free energy at 298.15 K (kcal/mol): -1626.6256922551