Molecule SMILES: c1c2c([nH]c(=O)[nH]2)[nH]n1
Rotational constants A, B, C (GHz): 5.4255, 1.30686, 1.05318
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1022.2109
Zero-point vibrational energy (Hartree): 0.093083
Internal energy at 0 K (Hartree): -448.972716
Internal energy at 298.15 K (Hartree): -448.965661
Enthalpy at 298.15 K (Hartree): -448.964716
Free energy at 298.15 K (Hartree): -449.00424
Heat capacity at 298.15 K (cal/mol K): 26.367
Atomization energy at 0 K (kcal/mol): -1370.801568117
Atomization energy at 298.15 K (kcal/mol): -1377.9281878301
Atomization enthalpy at 298.15 K (kcal/mol): -1385.038492309
Atomization free energy at 298.15 K (kcal/mol): -1280.208721296