Molecule SMILES: c1c(nc([nH]1)O)OC=O
Rotational constants A, B, C (GHz): 4.82372, 0.93528, 0.7895
Dipole moment mu (Debye): 5.4813
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1315.6548
Zero-point vibrational energy (Hartree): 0.089571
Internal energy at 0 K (Hartree): -489.940341
Internal energy at 298.15 K (Hartree): -489.932466
Enthalpy at 298.15 K (Hartree): -489.931521
Free energy at 298.15 K (Hartree): -489.973547
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1374.685221318
Atomization energy at 298.15 K (kcal/mol): -1381.297283651
Atomization enthalpy at 298.15 K (kcal/mol): -1388.40758813
Atomization free energy at 298.15 K (kcal/mol): -1285.252011129