Molecule SMILES: N1C=CC=NC=NC=C1
Rotational constants A, B, C (GHz): 2.76522, 1.85915, 1.22561
Dipole moment mu (Debye): 2.8918
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 980.5716
Zero-point vibrational energy (Hartree): 0.125824
Internal energy at 0 K (Hartree): -396.894122
Internal energy at 298.15 K (Hartree): -396.886703
Enthalpy at 298.15 K (Hartree): -396.885759
Free energy at 298.15 K (Hartree): -396.926029
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1606.420529964
Atomization energy at 298.15 K (kcal/mol): -1615.985649651
Atomization enthalpy at 298.15 K (kcal/mol): -1624.875569654
Atomization free energy at 298.15 K (kcal/mol): -1496.575707023