Molecule SMILES: CC12COC(OC1)C=C2
Rotational constants A, B, C (GHz): 2.71107, 1.7097, 1.70619
Dipole moment mu (Debye): 2.2834
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 935.8837
Zero-point vibrational energy (Hartree): 0.161064
Internal energy at 0 K (Hartree): -423.032274
Internal energy at 298.15 K (Hartree): -423.024905
Enthalpy at 298.15 K (Hartree): -423.023961
Free energy at 298.15 K (Hartree): -423.06349
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1865.572961838
Atomization energy at 298.15 K (kcal/mol): -1877.835742716
Atomization enthalpy at 298.15 K (kcal/mol): -1888.504650734
Atomization free energy at 298.15 K (kcal/mol): -1735.650360933