Molecule SMILES: c12c(nc([nH]1)N)onn2
Rotational constants A, B, C (GHz): 5.46182, 1.344, 1.08012
Dipole moment mu (Debye): 6.9689
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 997.1358
Zero-point vibrational energy (Hartree): 0.079583
Internal energy at 0 K (Hartree): -464.968332
Internal energy at 298.15 K (Hartree): -464.961448
Enthalpy at 298.15 K (Hartree): -464.960504
Free energy at 298.15 K (Hartree): -464.99933
Heat capacity at 298.15 K (cal/mol K): 26.138
Atomization energy at 0 K (kcal/mol): -1219.446397317
Atomization energy at 298.15 K (kcal/mol): -1225.791140816
Atomization enthalpy at 298.15 K (kcal/mol): -1232.309076799
Atomization free energy at 298.15 K (kcal/mol): -1134.900854729