Molecule SMILES: c1nc2c(noc2o1)N
Rotational constants A, B, C (GHz): 3.61506, 1.68744, 1.15159
Dipole moment mu (Debye): 2.3102
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 946.0298
Zero-point vibrational energy (Hartree): 0.08012
Internal energy at 0 K (Hartree): -468.78663
Internal energy at 298.15 K (Hartree): -468.780239
Enthalpy at 298.15 K (Hartree): -468.779295
Free energy at 298.15 K (Hartree): -468.81731
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1266.301866838
Atomization energy at 298.15 K (kcal/mol): -1272.956599783
Atomization enthalpy at 298.15 K (kcal/mol): -1279.474535766
Atomization free energy at 298.15 K (kcal/mol): -1181.916966554