Molecule SMILES: C(=O)n1c(nc(n1)O)O
Rotational constants A, B, C (GHz): 2.71154, 1.48279, 0.95859
Dipole moment mu (Debye): 5.6794
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1096.6715
Zero-point vibrational energy (Hartree): 0.078378
Internal energy at 0 K (Hartree): -505.985569
Internal energy at 298.15 K (Hartree): -505.978154
Enthalpy at 298.15 K (Hartree): -505.97721
Free energy at 298.15 K (Hartree): -506.017665
Heat capacity at 298.15 K (cal/mol K): 27.015
Atomization energy at 0 K (kcal/mol): -1254.462027026
Atomization energy at 298.15 K (kcal/mol): -1260.473563246
Atomization enthalpy at 298.15 K (kcal/mol): -1266.991499229
Atomization free energy at 298.15 K (kcal/mol): -1170.709655814