Molecule SMILES: c1nc2c(onc2o1)N
Rotational constants A, B, C (GHz): 3.67606, 1.67782, 1.15293
Dipole moment mu (Debye): 3.3078
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 943.9774
Zero-point vibrational energy (Hartree): 0.080016
Internal energy at 0 K (Hartree): -468.790559
Internal energy at 298.15 K (Hartree): -468.784146
Enthalpy at 298.15 K (Hartree): -468.783202
Free energy at 298.15 K (Hartree): -468.821224
Heat capacity at 298.15 K (cal/mol K): 24.896
Atomization energy at 0 K (kcal/mol): -1268.767349699
Atomization energy at 298.15 K (kcal/mol): -1275.408277446
Atomization enthalpy at 298.15 K (kcal/mol): -1281.926213429
Atomization free energy at 298.15 K (kcal/mol): -1184.37303678