Molecule SMILES: CC1OC(C)C11COC1
Rotational constants A, B, C (GHz): 2.13803, 1.5268, 1.16077
Dipole moment mu (Debye): 0.3326
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1171.8807
Zero-point vibrational energy (Hartree): 0.181103
Internal energy at 0 K (Hartree): -424.193613
Internal energy at 298.15 K (Hartree): -424.184372
Enthalpy at 298.15 K (Hartree): -424.183428
Free energy at 298.15 K (Hartree): -424.228048
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1966.4720164751
Atomization energy at 298.15 K (kcal/mol): -1979.3372059931
Atomization enthalpy at 298.15 K (kcal/mol): -1991.192106021
Atomization free energy at 298.15 K (kcal/mol): -1825.198405269