Molecule SMILES: c1cc2conc2nc1
Rotational constants A, B, C (GHz): 4.0174, 1.71505, 1.20193
Dipole moment mu (Debye): 4.9534
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 926.5183
Zero-point vibrational energy (Hartree): 0.09321
Internal energy at 0 K (Hartree): -415.63242
Internal energy at 298.15 K (Hartree): -415.626719
Enthalpy at 298.15 K (Hartree): -415.625775
Free energy at 298.15 K (Hartree): -415.662436
Heat capacity at 298.15 K (cal/mol K): 22.897
Atomization energy at 0 K (kcal/mol): -1454.8137280551
Atomization energy at 298.15 K (kcal/mol): -1462.791249972
Atomization enthalpy at 298.15 K (kcal/mol): -1469.90218196
Atomization free energy at 298.15 K (kcal/mol): -1363.8908115