Molecule SMILES: CC(O)C1(C)C2COC12
Rotational constants A, B, C (GHz): 2.33678, 1.63453, 1.2017
Dipole moment mu (Debye): 2.3793
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1121.8357
Zero-point vibrational energy (Hartree): 0.181626
Internal energy at 0 K (Hartree): -424.177926
Internal energy at 298.15 K (Hartree): -424.168919
Enthalpy at 298.15 K (Hartree): -424.167975
Free energy at 298.15 K (Hartree): -424.211276
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -1956.6282827921
Atomization energy at 298.15 K (kcal/mol): -1969.6403094161
Atomization enthalpy at 298.15 K (kcal/mol): -1981.495209444
Atomization free energy at 298.15 K (kcal/mol): -1814.6738243211