Molecule SMILES: COC1CCC2(C)OC12
Rotational constants A, B, C (GHz): 3.94502, 1.06655, 0.94455
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1327.5099
Zero-point vibrational energy (Hartree): 0.181715
Internal energy at 0 K (Hartree): -424.219024
Internal energy at 298.15 K (Hartree): -424.209916
Enthalpy at 298.15 K (Hartree): -424.208972
Free energy at 298.15 K (Hartree): -424.252744
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1982.4176476741
Atomization energy at 298.15 K (kcal/mol): -1995.3662958891
Atomization enthalpy at 298.15 K (kcal/mol): -2007.221195917
Atomization free energy at 298.15 K (kcal/mol): -1840.6953675331