Molecule SMILES: O=COC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.33668, 0.81963, 0.74117
Dipole moment mu (Debye): 3.012
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1431.5639
Zero-point vibrational energy (Hartree): 0.111733
Internal energy at 0 K (Hartree): -457.814942
Internal energy at 298.15 K (Hartree): -457.806852
Enthalpy at 298.15 K (Hartree): -457.805908
Free energy at 298.15 K (Hartree): -457.849164
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1593.2045629151
Atomization energy at 298.15 K (kcal/mol): -1601.4600713191
Atomization enthalpy at 298.15 K (kcal/mol): -1609.756995317
Atomization free energy at 298.15 K (kcal/mol): -1491.6541539361