Molecule SMILES: O=CC1COC(=O)C=C1
Rotational constants A, B, C (GHz): 4.6033, 1.0399, 0.87773
Dipole moment mu (Debye): 3.0696
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1229.8234
Zero-point vibrational energy (Hartree): 0.11244
Internal energy at 0 K (Hartree): -457.80892
Internal energy at 298.15 K (Hartree): -457.801112
Enthalpy at 298.15 K (Hartree): -457.800168
Free energy at 298.15 K (Hartree): -457.841988
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1589.4257037171
Atomization energy at 298.15 K (kcal/mol): -1597.858169659
Atomization enthalpy at 298.15 K (kcal/mol): -1606.155093657
Atomization free energy at 298.15 K (kcal/mol): -1487.1511493521