Molecule SMILES: c1c(nc(cn1)O)O
Rotational constants A, B, C (GHz): 3.80777, 2.03892, 1.32789
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 830.1282
Zero-point vibrational energy (Hartree): 0.086207
Internal energy at 0 K (Hartree): -414.725756
Internal energy at 298.15 K (Hartree): -414.719684
Enthalpy at 298.15 K (Hartree): -414.71874
Free energy at 298.15 K (Hartree): -414.755847
Heat capacity at 298.15 K (cal/mol K): 23.565
Atomization energy at 0 K (kcal/mol): -1280.555106264
Atomization energy at 298.15 K (kcal/mol): -1287.41001458
Atomization enthalpy at 298.15 K (kcal/mol): -1293.928578072
Atomization free energy at 298.15 K (kcal/mol): -1198.5503476171