Molecule SMILES: CC1(C)C2OC2C2OC12
Rotational constants A, B, C (GHz): 2.47276, 1.76077, 1.54943
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 973.7177
Zero-point vibrational energy (Hartree): 0.158437
Internal energy at 0 K (Hartree): -422.99379
Internal energy at 298.15 K (Hartree): -422.98583
Enthalpy at 298.15 K (Hartree): -422.984886
Free energy at 298.15 K (Hartree): -423.025655
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1841.4239054821
Atomization energy at 298.15 K (kcal/mol): -1853.3158285411
Atomization enthalpy at 298.15 K (kcal/mol): -1863.9847365591
Atomization free energy at 298.15 K (kcal/mol): -1711.908557918