Molecule SMILES: c1cc2c(nc1)n[nH]n2
Rotational constants A, B, C (GHz): 4.04414, 1.76849, 1.23043
Dipole moment mu (Debye): 2.1677
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 908.7326
Zero-point vibrational energy (Hartree): 0.095313
Internal energy at 0 K (Hartree): -411.832069
Internal energy at 298.15 K (Hartree): -411.82652
Enthalpy at 298.15 K (Hartree): -411.825576
Free energy at 298.15 K (Hartree): -411.861944
Heat capacity at 298.15 K (cal/mol K): 22.267
Atomization energy at 0 K (kcal/mol): -1419.220162557
Atomization energy at 298.15 K (kcal/mol): -1427.292438333
Atomization enthalpy at 298.15 K (kcal/mol): -1434.403370321
Atomization free energy at 298.15 K (kcal/mol): -1327.848577067