Molecule SMILES: C(=O)n1nc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.62303, 1.2145, 0.90959
Dipole moment mu (Debye): 2.908
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1149.2823
Zero-point vibrational energy (Hartree): 0.077976
Internal energy at 0 K (Hartree): -505.95766
Internal energy at 298.15 K (Hartree): -505.95022
Enthalpy at 298.15 K (Hartree): -505.949276
Free energy at 298.15 K (Hartree): -505.989756
Heat capacity at 298.15 K (cal/mol K): 27.217
Atomization energy at 0 K (kcal/mol): -1236.948878345
Atomization energy at 298.15 K (kcal/mol): -1242.94472684
Atomization enthalpy at 298.15 K (kcal/mol): -1249.462662823
Atomization free energy at 298.15 K (kcal/mol): -1153.196507133