Molecule SMILES: c1c2c([nH]c(=O)[nH]2)on1
Rotational constants A, B, C (GHz): 5.43086, 1.32106, 1.06258
Dipole moment mu (Debye): 1.3443
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1001.21
Zero-point vibrational energy (Hartree): 0.080006
Internal energy at 0 K (Hartree): -468.822896
Internal energy at 298.15 K (Hartree): -468.816215
Enthalpy at 298.15 K (Hartree): -468.815271
Free energy at 298.15 K (Hartree): -468.854049
Heat capacity at 298.15 K (cal/mol K): 25.093
Atomization energy at 0 K (kcal/mol): -1289.059108232
Atomization energy at 298.15 K (kcal/mol): -1295.5318635671
Atomization enthalpy at 298.15 K (kcal/mol): -1302.04979955
Atomization free energy at 298.15 K (kcal/mol): -1204.971019705