Molecule SMILES: c1nc(no1)C(=O)CO
Rotational constants A, B, C (GHz): 4.68094, 1.01926, 0.84137
Dipole moment mu (Debye): 3.3634
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1251.798
Zero-point vibrational energy (Hartree): 0.088249
Internal energy at 0 K (Hartree): -489.874534
Internal energy at 298.15 K (Hartree): -489.866483
Enthalpy at 298.15 K (Hartree): -489.865539
Free energy at 298.15 K (Hartree): -489.908412
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1333.390736555
Atomization energy at 298.15 K (kcal/mol): -1339.892357304
Atomization enthalpy at 298.15 K (kcal/mol): -1347.003289292
Atomization free energy at 298.15 K (kcal/mol): -1244.3792124141