Molecule SMILES: c1cc2c([nH]nn2)nc1
Rotational constants A, B, C (GHz): 4.07809, 1.74565, 1.2224
Dipole moment mu (Debye): 2.5498
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 912.4659
Zero-point vibrational energy (Hartree): 0.094445
Internal energy at 0 K (Hartree): -411.836869
Internal energy at 298.15 K (Hartree): -411.831181
Enthalpy at 298.15 K (Hartree): -411.830237
Free energy at 298.15 K (Hartree): -411.866831
Heat capacity at 298.15 K (cal/mol K): 22.817
Atomization energy at 0 K (kcal/mol): -1422.232205757
Atomization energy at 298.15 K (kcal/mol): -1430.217257782
Atomization enthalpy at 298.15 K (kcal/mol): -1437.32818977
Atomization free energy at 298.15 K (kcal/mol): -1330.91521355