Molecule SMILES: O=CC1OC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.74972, 1.33823, 1.07964
Dipole moment mu (Debye): 4.4059
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1107.0804
Zero-point vibrational energy (Hartree): 0.110211
Internal energy at 0 K (Hartree): -457.770658
Internal energy at 298.15 K (Hartree): -457.762456
Enthalpy at 298.15 K (Hartree): -457.761512
Free energy at 298.15 K (Hartree): -457.804308
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1565.4159543591
Atomization energy at 298.15 K (kcal/mol): -1573.601181755
Atomization enthalpy at 298.15 K (kcal/mol): -1581.898105753
Atomization free energy at 298.15 K (kcal/mol): -1463.506610232