Molecule SMILES: c1nc2c(o1)oc(=O)[nH]2
Rotational constants A, B, C (GHz): 5.44615, 1.38757, 1.10583
Dipole moment mu (Debye): 2.7603
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 958.5757
Zero-point vibrational energy (Hartree): 0.067597
Internal energy at 0 K (Hartree): -488.719507
Internal energy at 298.15 K (Hartree): -488.712915
Enthalpy at 298.15 K (Hartree): -488.711971
Free energy at 298.15 K (Hartree): -488.75254
Heat capacity at 298.15 K (cal/mol K): 23.614
Atomization energy at 0 K (kcal/mol): -1236.4525187261
Atomization energy at 298.15 K (kcal/mol): -1242.092569618
Atomization enthalpy at 298.15 K (kcal/mol): -1248.017509596
Atomization free energy at 298.15 K (kcal/mol): -1160.281711252