Molecule SMILES: c1cc2c([nH]cn2)nc1
Rotational constants A, B, C (GHz): 3.99711, 1.74916, 1.21672
Dipole moment mu (Debye): 1.4947
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 932.5797
Zero-point vibrational energy (Hartree): 0.106781
Internal energy at 0 K (Hartree): -395.827045
Internal energy at 298.15 K (Hartree): -395.821238
Enthalpy at 298.15 K (Hartree): -395.820294
Free energy at 298.15 K (Hartree): -395.857047
Heat capacity at 298.15 K (cal/mol K): 23.694
Atomization energy at 0 K (kcal/mol): -1564.671728685
Atomization energy at 298.15 K (kcal/mol): -1573.471287392
Atomization enthalpy at 298.15 K (kcal/mol): -1581.175215385
Atomization free energy at 298.15 K (kcal/mol): -1467.002462871