Molecule SMILES: C1C=CC(=O)CC(=O)O1
Rotational constants A, B, C (GHz): 2.5323, 1.6487, 1.14915
Dipole moment mu (Debye): 2.8293
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1034.2691
Zero-point vibrational energy (Hartree): 0.112571
Internal energy at 0 K (Hartree): -457.805863
Internal energy at 298.15 K (Hartree): -457.798197
Enthalpy at 298.15 K (Hartree): -457.797253
Free energy at 298.15 K (Hartree): -457.838717
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1587.5074087041
Atomization energy at 298.15 K (kcal/mol): -1596.0289809241
Atomization enthalpy at 298.15 K (kcal/mol): -1604.3259049221
Atomization free energy at 298.15 K (kcal/mol): -1485.098567413