Molecule SMILES: c1c2c(nc([nH]2)N)no1
Rotational constants A, B, C (GHz): 5.42184, 1.32005, 1.0634
Dipole moment mu (Debye): 7.059
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1025.1771
Zero-point vibrational energy (Hartree): 0.092629
Internal energy at 0 K (Hartree): -448.926054
Internal energy at 298.15 K (Hartree): -448.919452
Enthalpy at 298.15 K (Hartree): -448.918508
Free energy at 298.15 K (Hartree): -448.956751
Heat capacity at 298.15 K (cal/mol K): 26.127
Atomization energy at 0 K (kcal/mol): -1341.520743159
Atomization energy at 298.15 K (kcal/mol): -1348.931624449
Atomization enthalpy at 298.15 K (kcal/mol): -1356.042556437
Atomization free energy at 298.15 K (kcal/mol): -1250.408946395