Molecule SMILES: CC12COCC(O1)C=C2
Rotational constants A, B, C (GHz): 2.67283, 1.86477, 1.55557
Dipole moment mu (Debye): 0.8029
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 946.0086
Zero-point vibrational energy (Hartree): 0.160637
Internal energy at 0 K (Hartree): -423.028248
Internal energy at 298.15 K (Hartree): -423.020867
Enthalpy at 298.15 K (Hartree): -423.019923
Free energy at 298.15 K (Hartree): -423.059444
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1863.0466106041
Atomization energy at 298.15 K (kcal/mol): -1875.301861374
Atomization enthalpy at 298.15 K (kcal/mol): -1885.970769392
Atomization free energy at 298.15 K (kcal/mol): -1733.111459519