Molecule SMILES: c1c(c[nH]c1C=O)C=O
Rotational constants A, B, C (GHz): 6.96046, 0.85122, 0.75846
Dipole moment mu (Debye): 1.0342
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1376.1888
Zero-point vibrational energy (Hartree): 0.101955
Internal energy at 0 K (Hartree): -436.757465
Internal energy at 298.15 K (Hartree): -436.749835
Enthalpy at 298.15 K (Hartree): -436.74889
Free energy at 298.15 K (Hartree): -436.790032
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1545.2089095411
Atomization energy at 298.15 K (kcal/mol): -1552.8645193411
Atomization enthalpy at 298.15 K (kcal/mol): -1560.567819825
Atomization free energy at 298.15 K (kcal/mol): -1449.2533708061