Molecule SMILES: O=CC12COC(=O)C1O2
Rotational constants A, B, C (GHz): 3.88255, 1.21695, 1.08328
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1061.0148
Zero-point vibrational energy (Hartree): 0.088299
Internal energy at 0 K (Hartree): -493.718427
Internal energy at 298.15 K (Hartree): -493.711126
Enthalpy at 298.15 K (Hartree): -493.710182
Free energy at 298.15 K (Hartree): -493.750642
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1396.3072989311
Atomization energy at 298.15 K (kcal/mol): -1403.280178939
Atomization enthalpy at 298.15 K (kcal/mol): -1410.391110927
Atomization free energy at 298.15 K (kcal/mol): -1306.612417489