Molecule SMILES: OC1=CC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.24061, 1.44607, 1.09106
Dipole moment mu (Debye): 2.2672
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1052.1223
Zero-point vibrational energy (Hartree): 0.102833
Internal energy at 0 K (Hartree): -432.886968
Internal energy at 298.15 K (Hartree): -432.879789
Enthalpy at 298.15 K (Hartree): -432.878845
Free energy at 298.15 K (Hartree): -432.91885
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1465.5980977291
Atomization energy at 298.15 K (kcal/mol): -1473.5360865791
Atomization enthalpy at 298.15 K (kcal/mol): -1481.240014572
Atomization free energy at 298.15 K (kcal/mol): -1368.8525251631