Molecule SMILES: c1c(n2cnnc2o1)N
Rotational constants A, B, C (GHz): 3.44383, 1.78041, 1.17661
Dipole moment mu (Debye): 7.477
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 942.5402
Zero-point vibrational energy (Hartree): 0.092263
Internal energy at 0 K (Hartree): -448.923667
Internal energy at 298.15 K (Hartree): -448.917075
Enthalpy at 298.15 K (Hartree): -448.916131
Free energy at 298.15 K (Hartree): -448.954544
Heat capacity at 298.15 K (cal/mol K): 25.487
Atomization energy at 0 K (kcal/mol): -1340.022879176
Atomization energy at 298.15 K (kcal/mol): -1347.440035556
Atomization enthalpy at 298.15 K (kcal/mol): -1354.550967544
Atomization free energy at 298.15 K (kcal/mol): -1249.024034032