Molecule SMILES: CC12COC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.77549, 1.60225, 1.27814
Dipole moment mu (Debye): 2.942
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1044.7125
Zero-point vibrational energy (Hartree): 0.160069
Internal energy at 0 K (Hartree): -423.018103
Internal energy at 298.15 K (Hartree): -423.01012
Enthalpy at 298.15 K (Hartree): -423.009176
Free energy at 298.15 K (Hartree): -423.050282
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1856.6805317991
Atomization energy at 298.15 K (kcal/mol): -1868.558022151
Atomization enthalpy at 298.15 K (kcal/mol): -1879.2269301691
Atomization free energy at 298.15 K (kcal/mol): -1727.362222061