Molecule SMILES: OC1=CC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.10607, 1.88612, 0.99502
Dipole moment mu (Debye): 1.0622
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1077.6763
Zero-point vibrational energy (Hartree): 0.090599
Internal energy at 0 K (Hartree): -489.954906
Internal energy at 298.15 K (Hartree): -489.947559
Enthalpy at 298.15 K (Hartree): -489.946615
Free energy at 298.15 K (Hartree): -489.986891
Heat capacity at 298.15 K (cal/mol K): 27.79
Atomization energy at 0 K (kcal/mol): -1383.824889903
Atomization energy at 298.15 K (kcal/mol): -1390.7682769881
Atomization enthalpy at 298.15 K (kcal/mol): -1397.8792089761
Atomization free energy at 298.15 K (kcal/mol): -1293.6254912251