Molecule SMILES: c1c(c(n[nH]1)CO)C=O
Rotational constants A, B, C (GHz): 1.9606, 1.69566, 0.94507
Dipole moment mu (Debye): 3.6947
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1167.8656
Zero-point vibrational energy (Hartree): 0.113943
Internal energy at 0 K (Hartree): -453.972004
Internal energy at 298.15 K (Hartree): -453.963823
Enthalpy at 298.15 K (Hartree): -453.962879
Free energy at 298.15 K (Hartree): -454.005377
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1530.887271634
Atomization energy at 298.15 K (kcal/mol): -1539.08504921
Atomization enthalpy at 298.15 K (kcal/mol): -1547.381973208
Atomization free energy at 298.15 K (kcal/mol): -1428.443917348