Molecule SMILES: Cn1c(cc(n1)O)C=O
Rotational constants A, B, C (GHz): 2.68984, 1.33948, 0.89929
Dipole moment mu (Debye): 3.632
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1210.5987
Zero-point vibrational energy (Hartree): 0.112632
Internal energy at 0 K (Hartree): -453.977319
Internal energy at 298.15 K (Hartree): -453.968858
Enthalpy at 298.15 K (Hartree): -453.967914
Free energy at 298.15 K (Hartree): -454.011299
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1534.222481969
Atomization energy at 298.15 K (kcal/mol): -1542.244557025
Atomization enthalpy at 298.15 K (kcal/mol): -1550.541481023
Atomization free energy at 298.15 K (kcal/mol): -1432.160025646