Molecule SMILES: c1nc2c(o1)[nH]c(=O)[nH]2
Rotational constants A, B, C (GHz): 5.36034, 1.36355, 1.09052
Dipole moment mu (Debye): 2.427
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 982.0168
Zero-point vibrational energy (Hartree): 0.080659
Internal energy at 0 K (Hartree): -468.852783
Internal energy at 298.15 K (Hartree): -468.846368
Enthalpy at 298.15 K (Hartree): -468.845424
Free energy at 298.15 K (Hartree): -468.883579
Heat capacity at 298.15 K (cal/mol K): 24.58
Atomization energy at 0 K (kcal/mol): -1307.813469715
Atomization energy at 298.15 K (kcal/mol): -1314.453142444
Atomization enthalpy at 298.15 K (kcal/mol): -1320.971078427
Atomization free energy at 298.15 K (kcal/mol): -1223.501360475