Molecule SMILES: c1cc2cocc2nc1
Rotational constants A, B, C (GHz): 3.99163, 1.67055, 1.17768
Dipole moment mu (Debye): 2.1062
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 955.8715
Zero-point vibrational energy (Hartree): 0.105078
Internal energy at 0 K (Hartree): -399.607997
Internal energy at 298.15 K (Hartree): -399.60211
Enthalpy at 298.15 K (Hartree): -399.601166
Free energy at 298.15 K (Hartree): -399.638105
Heat capacity at 298.15 K (cal/mol K): 24.075
Atomization energy at 0 K (kcal/mol): -1588.0922470921
Atomization energy at 298.15 K (kcal/mol): -1596.8422325881
Atomization enthalpy at 298.15 K (kcal/mol): -1604.546160581
Atomization free energy at 298.15 K (kcal/mol): -1490.8496873981