Molecule SMILES: c1c(nc(n1C=O)O)O
Rotational constants A, B, C (GHz): 4.08974, 1.249, 0.9568
Dipole moment mu (Debye): 2.2224
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1109.988
Zero-point vibrational energy (Hartree): 0.090085
Internal energy at 0 K (Hartree): -489.94566
Internal energy at 298.15 K (Hartree): -489.938344
Enthalpy at 298.15 K (Hartree): -489.9374
Free energy at 298.15 K (Hartree): -489.97737
Heat capacity at 298.15 K (cal/mol K): 27.625
Atomization energy at 0 K (kcal/mol): -1378.022941689
Atomization energy at 298.15 K (kcal/mol): -1384.985781553
Atomization enthalpy at 298.15 K (kcal/mol): -1392.096713541
Atomization free energy at 298.15 K (kcal/mol): -1287.650978036