Molecule SMILES: c1nc(c(o1)C(=O)N)O
Rotational constants A, B, C (GHz): 2.88998, 1.61489, 1.03599
Dipole moment mu (Debye): 4.6892
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1040.7934
Zero-point vibrational energy (Hartree): 0.090382
Internal energy at 0 K (Hartree): -489.957017
Internal energy at 298.15 K (Hartree): -489.949219
Enthalpy at 298.15 K (Hartree): -489.948275
Free energy at 298.15 K (Hartree): -489.989833
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1385.1495614021
Atomization energy at 298.15 K (kcal/mol): -1391.809941928
Atomization enthalpy at 298.15 K (kcal/mol): -1398.920873916
Atomization free energy at 298.15 K (kcal/mol): -1295.471622703