Molecule SMILES: O=COC1CC1C=O
Rotational constants A, B, C (GHz): 3.28466, 1.32742, 1.02373
Dipole moment mu (Debye): 4.2716
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1087.4913
Zero-point vibrational energy (Hartree): 0.104667
Internal energy at 0 K (Hartree): -419.685652
Internal energy at 298.15 K (Hartree): -419.677657
Enthalpy at 298.15 K (Hartree): -419.676713
Free energy at 298.15 K (Hartree): -419.71941
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1415.9219752531
Atomization energy at 298.15 K (kcal/mol): -1423.347916759
Atomization enthalpy at 298.15 K (kcal/mol): -1431.052472261
Atomization free energy at 298.15 K (kcal/mol): -1323.207520503