Molecule SMILES: c1c2c(nc([nH]2)N)on1
Rotational constants A, B, C (GHz): 5.49973, 1.31487, 1.06289
Dipole moment mu (Debye): 6.6971
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1027.4462
Zero-point vibrational energy (Hartree): 0.092734
Internal energy at 0 K (Hartree): -448.927787
Internal energy at 298.15 K (Hartree): -448.921061
Enthalpy at 298.15 K (Hartree): -448.920117
Free energy at 298.15 K (Hartree): -448.958683
Heat capacity at 298.15 K (cal/mol K): 26.019
Atomization energy at 0 K (kcal/mol): -1342.608216256
Atomization energy at 298.15 K (kcal/mol): -1349.94128643
Atomization enthalpy at 298.15 K (kcal/mol): -1357.052218418
Atomization free energy at 298.15 K (kcal/mol): -1251.621293783