Molecule SMILES: O=C1C=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.21011, 1.52977, 1.16149
Dipole moment mu (Debye): 0.4131
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 986.2364
Zero-point vibrational energy (Hartree): 0.089408
Internal energy at 0 K (Hartree): -456.581715
Internal energy at 298.15 K (Hartree): -456.574784
Enthalpy at 298.15 K (Hartree): -456.573839
Free energy at 298.15 K (Hartree): -456.613356
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1447.1951412861
Atomization energy at 298.15 K (kcal/mol): -1454.400827133
Atomization enthalpy at 298.15 K (kcal/mol): -1461.511131612
Atomization free energy at 298.15 K (kcal/mol): -1357.39609335