Molecule SMILES: c1nc(nc(=O)o1)O
Rotational constants A, B, C (GHz): 4.1861, 2.08249, 1.39067
Dipole moment mu (Debye): 2.4911
Isotropic polarizability alpha (Bohr^3): 50.84
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 774.2143
Zero-point vibrational energy (Hartree): 0.062156
Internal energy at 0 K (Hartree): -450.668179
Internal energy at 298.15 K (Hartree): -450.6623
Enthalpy at 298.15 K (Hartree): -450.661356
Free energy at 298.15 K (Hartree): -450.698519
Heat capacity at 298.15 K (cal/mol K): 21.293
Atomization energy at 0 K (kcal/mol): -1108.0917877221
Atomization energy at 298.15 K (kcal/mol): -1113.290072278
Atomization enthalpy at 298.15 K (kcal/mol): -1118.62264376
Atomization free energy at 298.15 K (kcal/mol): -1039.358216916