Molecule SMILES: CC(O)COC1(C)CC1
Rotational constants A, B, C (GHz): 2.99245, 0.9382, 0.83104
Dipole moment mu (Debye): 2.1101
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1514.3168
Zero-point vibrational energy (Hartree): 0.203015
Internal energy at 0 K (Hartree): -425.410476
Internal energy at 298.15 K (Hartree): -425.399926
Enthalpy at 298.15 K (Hartree): -425.398982
Free energy at 298.15 K (Hartree): -425.446698
Heat capacity at 298.15 K (cal/mol K): 39.351
Atomization energy at 0 K (kcal/mol): -2102.2128808281
Atomization energy at 298.15 K (kcal/mol): -2116.0337665531
Atomization enthalpy at 298.15 K (kcal/mol): -2129.074658591
Atomization free energy at 298.15 K (kcal/mol): -1948.689666433