Molecule SMILES: c1c2c([nH]c(=O)o2)[nH]n1
Rotational constants A, B, C (GHz): 5.47417, 1.33764, 1.07496
Dipole moment mu (Debye): 4.0977
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 993.3077
Zero-point vibrational energy (Hartree): 0.080756
Internal energy at 0 K (Hartree): -468.839959
Internal energy at 298.15 K (Hartree): -468.833335
Enthalpy at 298.15 K (Hartree): -468.832391
Free energy at 298.15 K (Hartree): -468.871141
Heat capacity at 298.15 K (cal/mol K): 24.688
Atomization energy at 0 K (kcal/mol): -1299.7662942991
Atomization energy at 298.15 K (kcal/mol): -1306.274817647
Atomization enthalpy at 298.15 K (kcal/mol): -1312.79275363
Atomization free energy at 298.15 K (kcal/mol): -1215.696403533