Molecule SMILES: O=COC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.51241, 1.14785, 0.90797
Dipole moment mu (Debye): 5.5287
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1220.0521
Zero-point vibrational energy (Hartree): 0.111295
Internal energy at 0 K (Hartree): -457.805435
Internal energy at 298.15 K (Hartree): -457.797324
Enthalpy at 298.15 K (Hartree): -457.796379
Free energy at 298.15 K (Hartree): -457.839189
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1587.2388348521
Atomization energy at 298.15 K (kcal/mol): -1595.481165567
Atomization enthalpy at 298.15 K (kcal/mol): -1603.777462056
Atomization free energy at 298.15 K (kcal/mol): -1485.394751661