Molecule SMILES: CC1(C)CC2OCOC12
Rotational constants A, B, C (GHz): 2.96, 1.44245, 1.25966
Dipole moment mu (Debye): 1.3367
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1098.0972
Zero-point vibrational energy (Hartree): 0.182743
Internal energy at 0 K (Hartree): -424.223589
Internal energy at 298.15 K (Hartree): -424.215071
Enthalpy at 298.15 K (Hartree): -424.214127
Free energy at 298.15 K (Hartree): -424.256396
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -1985.2822262591
Atomization energy at 298.15 K (kcal/mol): -1998.6011047841
Atomization enthalpy at 298.15 K (kcal/mol): -2010.4560048121
Atomization free energy at 298.15 K (kcal/mol): -1842.9870304011