Molecule SMILES: CC(O)C1COC(C)C1
Rotational constants A, B, C (GHz): 3.36767, 0.94164, 0.78088
Dipole moment mu (Debye): 1.6122
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1527.2831
Zero-point vibrational energy (Hartree): 0.20468
Internal energy at 0 K (Hartree): -425.44095
Internal energy at 298.15 K (Hartree): -425.430735
Enthalpy at 298.15 K (Hartree): -425.429791
Free energy at 298.15 K (Hartree): -425.476613
Heat capacity at 298.15 K (cal/mol K): 37.658
Atomization energy at 0 K (kcal/mol): -2121.335590094
Atomization energy at 298.15 K (kcal/mol): -2135.3666913341
Atomization enthalpy at 298.15 K (kcal/mol): -2148.407583372
Atomization free energy at 298.15 K (kcal/mol): -1967.461598168