Molecule SMILES: CC(C)OC1COC1C
Rotational constants A, B, C (GHz): 2.89271, 0.92976, 0.8737
Dipole moment mu (Debye): 2.2821
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1501.3448
Zero-point vibrational energy (Hartree): 0.202924
Internal energy at 0 K (Hartree): -425.410391
Internal energy at 298.15 K (Hartree): -425.399784
Enthalpy at 298.15 K (Hartree): -425.39884
Free energy at 298.15 K (Hartree): -425.447281
Heat capacity at 298.15 K (cal/mol K): 38.066
Atomization energy at 0 K (kcal/mol): -2102.1595425631
Atomization energy at 298.15 K (kcal/mol): -2115.944660275
Atomization enthalpy at 298.15 K (kcal/mol): -2128.985552313
Atomization free energy at 298.15 K (kcal/mol): -1949.05550418