Molecule SMILES: c1nc2c(o1)[nH]c(=O)o2
Rotational constants A, B, C (GHz): 5.41324, 1.39596, 1.11303
Dipole moment mu (Debye): 4.3141
Isotropic polarizability alpha (Bohr^3): 57.87
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 954.0736
Zero-point vibrational energy (Hartree): 0.068117
Internal energy at 0 K (Hartree): -488.718304
Internal energy at 298.15 K (Hartree): -488.712164
Enthalpy at 298.15 K (Hartree): -488.71122
Free energy at 298.15 K (Hartree): -488.748994
Heat capacity at 298.15 K (cal/mol K): 23.159
Atomization energy at 0 K (kcal/mol): -1235.697625399
Atomization energy at 298.15 K (kcal/mol): -1241.621310359
Atomization enthalpy at 298.15 K (kcal/mol): -1247.546250337
Atomization free energy at 298.15 K (kcal/mol): -1158.056564338