Molecule SMILES: CC1OCC(C)(C)O1
Rotational constants A, B, C (GHz): 3.51784, 1.59664, 1.49621
Dipole moment mu (Debye): 1.0635
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 980.5977
Zero-point vibrational energy (Hartree): 0.175387
Internal energy at 0 K (Hartree): -386.161796
Internal energy at 298.15 K (Hartree): -386.152941
Enthalpy at 298.15 K (Hartree): -386.151997
Free energy at 298.15 K (Hartree): -386.195164
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1850.35461357
Atomization energy at 298.15 K (kcal/mol): -1862.572841309
Atomization enthalpy at 298.15 K (kcal/mol): -1873.835372841
Atomization free energy at 298.15 K (kcal/mol): -1717.538568666