Molecule SMILES: CC12COC11CCC1O2
Rotational constants A, B, C (GHz): 2.48294, 1.81731, 1.54311
Dipole moment mu (Debye): 1.163
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 969.8726
Zero-point vibrational energy (Hartree): 0.158943
Internal energy at 0 K (Hartree): -422.973475
Internal energy at 298.15 K (Hartree): -422.965718
Enthalpy at 298.15 K (Hartree): -422.964774
Free energy at 298.15 K (Hartree): -423.005337
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1828.6760601471
Atomization energy at 298.15 K (kcal/mol): -1840.695367533
Atomization enthalpy at 298.15 K (kcal/mol): -1851.364275551
Atomization free energy at 298.15 K (kcal/mol): -1699.158830056