Molecule SMILES: c1cc2c(nc1)onn2
Rotational constants A, B, C (GHz): 4.08087, 1.76407, 1.23165
Dipole moment mu (Debye): 4.1775
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 894.3361
Zero-point vibrational energy (Hartree): 0.080899
Internal energy at 0 K (Hartree): -431.692888
Internal energy at 298.15 K (Hartree): -431.687255
Enthalpy at 298.15 K (Hartree): -431.686311
Free energy at 298.15 K (Hartree): -431.722842
Heat capacity at 298.15 K (cal/mol K): 22.272
Atomization energy at 0 K (kcal/mol): -1344.153770923
Atomization energy at 298.15 K (kcal/mol): -1351.284783199
Atomization enthalpy at 298.15 K (kcal/mol): -1357.802719182
Atomization free energy at 298.15 K (kcal/mol): -1259.569322777