Molecule SMILES: CC1=CCC(=O)COC1
Rotational constants A, B, C (GHz): 2.85572, 1.28052, 0.98316
Dipole moment mu (Debye): 3.1787
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1232.0537
Zero-point vibrational energy (Hartree): 0.158867
Internal energy at 0 K (Hartree): -423.040496
Internal energy at 298.15 K (Hartree): -423.03172
Enthalpy at 298.15 K (Hartree): -423.030776
Free energy at 298.15 K (Hartree): -423.074377
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1870.7323408361
Atomization energy at 298.15 K (kcal/mol): -1882.1122165511
Atomization enthalpy at 298.15 K (kcal/mol): -1892.7811245691
Atomization free energy at 298.15 K (kcal/mol): -1742.4820514161