Molecule SMILES: C1CC11CC2OCOC12
Rotational constants A, B, C (GHz): 3.26478, 1.49417, 1.2766
Dipole moment mu (Debye): 1.3861
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1036.5946
Zero-point vibrational energy (Hartree): 0.160828
Internal energy at 0 K (Hartree): -422.999253
Internal energy at 298.15 K (Hartree): -422.991838
Enthalpy at 298.15 K (Hartree): -422.990894
Free energy at 298.15 K (Hartree): -423.031338
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1844.8519871491
Atomization energy at 298.15 K (kcal/mol): -1857.085902613
Atomization enthalpy at 298.15 K (kcal/mol): -1867.7548106311
Atomization free energy at 298.15 K (kcal/mol): -1715.4746915651