Molecule SMILES: c1nc2c(o1)oc(=O)o2
Rotational constants A, B, C (GHz): 5.49516, 1.42198, 1.12966
Dipole moment mu (Debye): 3.4094
Isotropic polarizability alpha (Bohr^3): 53.24
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 930.4168
Zero-point vibrational energy (Hartree): 0.055479
Internal energy at 0 K (Hartree): -508.582107
Internal energy at 298.15 K (Hartree): -508.576134
Enthalpy at 298.15 K (Hartree): -508.57519
Free energy at 298.15 K (Hartree): -508.61301
Heat capacity at 298.15 K (cal/mol K): 21.889
Atomization energy at 0 K (kcal/mol): -1162.5037206211
Atomization energy at 298.15 K (kcal/mol): -1167.64364684
Atomization enthalpy at 298.15 K (kcal/mol): -1172.975590813
Atomization free energy at 298.15 K (kcal/mol): -1091.73388311