Molecule SMILES: COCC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.17783, 0.83742, 0.81229
Dipole moment mu (Debye): 3.361
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1428.8576
Zero-point vibrational energy (Hartree): 0.133818
Internal energy at 0 K (Hartree): -458.881523
Internal energy at 298.15 K (Hartree): -458.872944
Enthalpy at 298.15 K (Hartree): -458.872
Free energy at 298.15 K (Hartree): -458.915621
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1634.6421197301
Atomization energy at 298.15 K (kcal/mol): -1644.367881721
Atomization enthalpy at 298.15 K (kcal/mol): -1653.850797729
Atomization free energy at 298.15 K (kcal/mol): -1519.6429378631