Molecule SMILES: C(c1nc(no1)C=O)O
Rotational constants A, B, C (GHz): 6.57742, 0.86081, 0.78239
Dipole moment mu (Debye): 3.3961
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1355.8007
Zero-point vibrational energy (Hartree): 0.088224
Internal energy at 0 K (Hartree): -489.875288
Internal energy at 298.15 K (Hartree): -489.867126
Enthalpy at 298.15 K (Hartree): -489.866182
Free energy at 298.15 K (Hartree): -489.909492
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1333.8638783411
Atomization energy at 298.15 K (kcal/mol): -1340.295845591
Atomization enthalpy at 298.15 K (kcal/mol): -1347.406777579
Atomization free energy at 298.15 K (kcal/mol): -1245.0569221341