Molecule SMILES: OC1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 3.33834, 1.88018, 1.54296
Dipole moment mu (Debye): 2.8352
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 831.9012
Zero-point vibrational energy (Hartree): 0.105952
Internal energy at 0 K (Hartree): -419.647709
Internal energy at 298.15 K (Hartree): -419.640269
Enthalpy at 298.15 K (Hartree): -419.639325
Free energy at 298.15 K (Hartree): -419.679536
Heat capacity at 298.15 K (cal/mol K): 27.477
Atomization energy at 0 K (kcal/mol): -1392.1124012661
Atomization energy at 298.15 K (kcal/mol): -1399.886610267
Atomization enthalpy at 298.15 K (kcal/mol): -1407.591165769
Atomization free energy at 298.15 K (kcal/mol): -1298.1862266371