Molecule SMILES: C1C=CC(O1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.27228, 1.62858, 1.23706
Dipole moment mu (Debye): 3.1419
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1032.2426
Zero-point vibrational energy (Hartree): 0.109754
Internal energy at 0 K (Hartree): -457.770527
Internal energy at 298.15 K (Hartree): -457.762119
Enthalpy at 298.15 K (Hartree): -457.761175
Free energy at 298.15 K (Hartree): -457.804173
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1565.3337506801
Atomization energy at 298.15 K (kcal/mol): -1573.389711222
Atomization enthalpy at 298.15 K (kcal/mol): -1581.68663522
Atomization free energy at 298.15 K (kcal/mol): -1463.421896517