Molecule SMILES: c1nc(c(n1C=O)O)O
Rotational constants A, B, C (GHz): 3.48506, 1.3008, 0.94724
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1118.7362
Zero-point vibrational energy (Hartree): 0.088748
Internal energy at 0 K (Hartree): -489.926105
Internal energy at 298.15 K (Hartree): -489.917788
Enthalpy at 298.15 K (Hartree): -489.916844
Free energy at 298.15 K (Hartree): -489.959109
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1365.7520031941
Atomization energy at 298.15 K (kcal/mol): -1372.086706549
Atomization enthalpy at 298.15 K (kcal/mol): -1379.197638537
Atomization free energy at 298.15 K (kcal/mol): -1276.1920361871