Molecule SMILES: COC1C(C)C11CCO1
Rotational constants A, B, C (GHz): 2.0996, 1.42128, 1.06525
Dipole moment mu (Debye): 1.3893
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1249.6494
Zero-point vibrational energy (Hartree): 0.180428
Internal energy at 0 K (Hartree): -424.17635
Internal energy at 298.15 K (Hartree): -424.166537
Enthalpy at 298.15 K (Hartree): -424.165593
Free energy at 298.15 K (Hartree): -424.211333
Heat capacity at 298.15 K (cal/mol K): 35.287
Atomization energy at 0 K (kcal/mol): -1955.6393286081
Atomization energy at 298.15 K (kcal/mol): -1968.145582978
Atomization enthalpy at 298.15 K (kcal/mol): -1980.000483006
Atomization free energy at 298.15 K (kcal/mol): -1814.7095923341