Molecule SMILES: c1c(nc([nH]1)OC=O)O
Rotational constants A, B, C (GHz): 4.75369, 0.94271, 0.78908
Dipole moment mu (Debye): 2.5809
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1315.8484
Zero-point vibrational energy (Hartree): 0.08928
Internal energy at 0 K (Hartree): -489.937542
Internal energy at 298.15 K (Hartree): -489.929546
Enthalpy at 298.15 K (Hartree): -489.928602
Free energy at 298.15 K (Hartree): -489.971029
Heat capacity at 298.15 K (cal/mol K): 28.447
Atomization energy at 0 K (kcal/mol): -1372.9288236271
Atomization energy at 298.15 K (kcal/mol): -1379.464957371
Atomization enthalpy at 298.15 K (kcal/mol): -1386.575889359
Atomization free energy at 298.15 K (kcal/mol): -1283.671943467