Molecule SMILES: OC1C2C(C=O)C2C1O
Rotational constants A, B, C (GHz): 2.12913, 1.81615, 1.61873
Dipole moment mu (Debye): 3.4566
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 940.5164
Zero-point vibrational energy (Hartree): 0.135814
Internal energy at 0 K (Hartree): -458.937667
Internal energy at 298.15 K (Hartree): -458.929768
Enthalpy at 298.15 K (Hartree): -458.928823
Free energy at 298.15 K (Hartree): -458.969891
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1669.8729850261
Atomization energy at 298.15 K (kcal/mol): -1680.0254531371
Atomization enthalpy at 298.15 K (kcal/mol): -1689.5077416361
Atomization free energy at 298.15 K (kcal/mol): -1553.697851293