Molecule SMILES: CC1(COC1)C2CC2
Rotational constants A, B, C (GHz): 3.94212, 1.41024, 1.36776
Dipole moment mu (Debye): 1.8727
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1015.5581
Zero-point vibrational energy (Hartree): 0.177042
Internal energy at 0 K (Hartree): -348.968355
Internal energy at 298.15 K (Hartree): -348.960144
Enthalpy at 298.15 K (Hartree): -348.9592
Free energy at 298.15 K (Hartree): -349.001551
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1865.644497864
Atomization energy at 298.15 K (kcal/mol): -1878.2674689081
Atomization enthalpy at 298.15 K (kcal/mol): -1889.53000044
Atomization free energy at 298.15 K (kcal/mol): -1732.976545084