Molecule SMILES: O=CCC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 4.85916, 0.8395, 0.75718
Dipole moment mu (Debye): 2.5058
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1438.5619
Zero-point vibrational energy (Hartree): 0.134913
Internal energy at 0 K (Hartree): -421.870202
Internal energy at 298.15 K (Hartree): -421.861626
Enthalpy at 298.15 K (Hartree): -421.860682
Free energy at 298.15 K (Hartree): -421.905353
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1764.2139431041
Atomization energy at 298.15 K (kcal/mol): -1773.942215131
Atomization enthalpy at 298.15 K (kcal/mol): -1783.425131139
Atomization free energy at 298.15 K (kcal/mol): -1650.1315518861