Molecule SMILES: C1C2(CO1)C=CC(=O)O2
Rotational constants A, B, C (GHz): 4.35079, 1.18249, 1.07534
Dipole moment mu (Debye): 3.4656
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1095.4203
Zero-point vibrational energy (Hartree): 0.113166
Internal energy at 0 K (Hartree): -457.784197
Internal energy at 298.15 K (Hartree): -457.776996
Enthalpy at 298.15 K (Hartree): -457.776052
Free energy at 298.15 K (Hartree): -457.816407
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1573.9117987101
Atomization energy at 298.15 K (kcal/mol): -1582.7251626151
Atomization enthalpy at 298.15 K (kcal/mol): -1591.022086613
Atomization free energy at 298.15 K (kcal/mol): -1471.0988416231