Molecule SMILES: c1(c(nc([nH]1)N)O)O
Rotational constants A, B, C (GHz): 3.67547, 1.8226, 1.22233
Dipole moment mu (Debye): 1.8893
Isotropic polarizability alpha (Bohr^3): 56.87
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 905.9335
Zero-point vibrational energy (Hartree): 0.095847
Internal energy at 0 K (Hartree): -431.945018
Internal energy at 298.15 K (Hartree): -431.936812
Enthalpy at 298.15 K (Hartree): -431.935867
Free energy at 298.15 K (Hartree): -431.977275
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1269.197193364
Atomization energy at 298.15 K (kcal/mol): -1275.600922709
Atomization enthalpy at 298.15 K (kcal/mol): -1282.711854697
Atomization free energy at 298.15 K (kcal/mol): -1181.558031406