Molecule SMILES: O=C1CC2OC2C(=O)C1
Rotational constants A, B, C (GHz): 2.34479, 1.76577, 1.15319
Dipole moment mu (Debye): 2.8874
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1021.1777
Zero-point vibrational energy (Hartree): 0.112206
Internal energy at 0 K (Hartree): -457.790521
Internal energy at 298.15 K (Hartree): -457.783098
Enthalpy at 298.15 K (Hartree): -457.782154
Free energy at 298.15 K (Hartree): -457.82311
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1577.8801656261
Atomization energy at 298.15 K (kcal/mol): -1586.554222533
Atomization enthalpy at 298.15 K (kcal/mol): -1594.851146531
Atomization free energy at 298.15 K (kcal/mol): -1475.30503445