Molecule SMILES: COC(C)C1COC1
Rotational constants A, B, C (GHz): 3.36594, 1.41664, 1.19486
Dipole moment mu (Debye): 3.0106
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1094.5941
Zero-point vibrational energy (Hartree): 0.175731
Internal energy at 0 K (Hartree): -386.107432
Internal energy at 298.15 K (Hartree): -386.098317
Enthalpy at 298.15 K (Hartree): -386.097372
Free energy at 298.15 K (Hartree): -386.141781
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1816.2407142941
Atomization energy at 298.15 K (kcal/mol): -1828.295789693
Atomization enthalpy at 298.15 K (kcal/mol): -1839.557693716
Atomization free energy at 298.15 K (kcal/mol): -1684.040255719