Molecule SMILES: CC1C2OC3CC2OC13
Rotational constants A, B, C (GHz): 3.15484, 1.86151, 1.59911
Dipole moment mu (Debye): 0.0669
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 909.2652
Zero-point vibrational energy (Hartree): 0.16267
Internal energy at 0 K (Hartree): -423.016722
Internal energy at 298.15 K (Hartree): -423.010249
Enthalpy at 298.15 K (Hartree): -423.009305
Free energy at 298.15 K (Hartree): -423.047235
Heat capacity at 298.15 K (cal/mol K): 27.622
Atomization energy at 0 K (kcal/mol): -1855.8139418701
Atomization energy at 298.15 K (kcal/mol): -1868.638970812
Atomization enthalpy at 298.15 K (kcal/mol): -1879.30787883
Atomization free energy at 298.15 K (kcal/mol): -1725.450202138