Molecule SMILES: c1cc2ccoc2nc1
Rotational constants A, B, C (GHz): 4.00017, 1.72896, 1.20719
Dipole moment mu (Debye): 2.7543
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 941.5492
Zero-point vibrational energy (Hartree): 0.105616
Internal energy at 0 K (Hartree): -399.635732
Internal energy at 298.15 K (Hartree): -399.629972
Enthalpy at 298.15 K (Hartree): -399.629028
Free energy at 298.15 K (Hartree): -399.665726
Heat capacity at 298.15 K (cal/mol K): 23.596
Atomization energy at 0 K (kcal/mol): -1605.4962092071
Atomization energy at 298.15 K (kcal/mol): -1614.3258883461
Atomization enthalpy at 298.15 K (kcal/mol): -1622.029816339
Atomization free energy at 298.15 K (kcal/mol): -1508.182113487