Molecule SMILES: c1nc2c(o1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.48855, 1.69154, 1.14743
Dipole moment mu (Debye): 3.4668
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 945.3005
Zero-point vibrational energy (Hartree): 0.08037
Internal energy at 0 K (Hartree): -472.673147
Internal energy at 298.15 K (Hartree): -472.667046
Enthalpy at 298.15 K (Hartree): -472.666102
Free energy at 298.15 K (Hartree): -472.703877
Heat capacity at 298.15 K (cal/mol K): 22.882
Atomization energy at 0 K (kcal/mol): -1355.9653728301
Atomization energy at 298.15 K (kcal/mol): -1362.8027108941
Atomization enthalpy at 298.15 K (kcal/mol): -1369.320646877
Atomization free energy at 298.15 K (kcal/mol): -1271.972038162