Molecule SMILES: CC1OC2C(O)C(C)C12
Rotational constants A, B, C (GHz): 2.10682, 1.69004, 1.43443
Dipole moment mu (Debye): 2.7792
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1065.7603
Zero-point vibrational energy (Hartree): 0.181837
Internal energy at 0 K (Hartree): -424.186174
Internal energy at 298.15 K (Hartree): -424.177117
Enthalpy at 298.15 K (Hartree): -424.176173
Free energy at 298.15 K (Hartree): -424.219531
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1961.8039770241
Atomization energy at 298.15 K (kcal/mol): -1974.7846281981
Atomization enthalpy at 298.15 K (kcal/mol): -1986.639528226
Atomization free energy at 298.15 K (kcal/mol): -1819.853911116