Molecule SMILES: CC1OC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.69168, 1.85673, 1.62428
Dipole moment mu (Debye): 1.3411
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 905.0254
Zero-point vibrational energy (Hartree): 0.177633
Internal energy at 0 K (Hartree): -349.000218
Internal energy at 298.15 K (Hartree): -348.992704
Enthalpy at 298.15 K (Hartree): -348.991759
Free energy at 298.15 K (Hartree): -349.031312
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1885.6388171311
Atomization energy at 298.15 K (kcal/mol): -1898.699161948
Atomization enthalpy at 298.15 K (kcal/mol): -1909.961065971
Atomization free energy at 298.15 K (kcal/mol): -1751.651840433