Molecule SMILES: CC(O)C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.12529, 1.16441, 1.06593
Dipole moment mu (Debye): 2.6295
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1217.789
Zero-point vibrational energy (Hartree): 0.158179
Internal energy at 0 K (Hartree): -423.011948
Internal energy at 298.15 K (Hartree): -423.003071
Enthalpy at 298.15 K (Hartree): -423.002127
Free energy at 298.15 K (Hartree): -423.046015
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1852.8182139041
Atomization energy at 298.15 K (kcal/mol): -1864.13471121
Atomization enthalpy at 298.15 K (kcal/mol): -1874.803619228
Atomization free energy at 298.15 K (kcal/mol): -1724.6846411581