Molecule SMILES: OC1=CC(=N)C=C(O)N1
Rotational constants A, B, C (GHz): 1.92901, 1.84209, 0.94395
Dipole moment mu (Debye): 5.0002
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1155.3498
Zero-point vibrational energy (Hartree): 0.113888
Internal energy at 0 K (Hartree): -453.981087
Internal energy at 298.15 K (Hartree): -453.973173
Enthalpy at 298.15 K (Hartree): -453.972229
Free energy at 298.15 K (Hartree): -454.013168
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1536.5869358811
Atomization energy at 298.15 K (kcal/mol): -1544.95225836
Atomization enthalpy at 298.15 K (kcal/mol): -1553.2491823581
Atomization free energy at 298.15 K (kcal/mol): -1433.332839967