Molecule SMILES: C1CC23OC2COCC13
Rotational constants A, B, C (GHz): 2.48595, 1.91677, 1.33372
Dipole moment mu (Debye): 1.0788
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 995.5844
Zero-point vibrational energy (Hartree): 0.161457
Internal energy at 0 K (Hartree): -422.998289
Internal energy at 298.15 K (Hartree): -422.991167
Enthalpy at 298.15 K (Hartree): -422.990223
Free energy at 298.15 K (Hartree): -423.029587
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1844.2470684731
Atomization energy at 298.15 K (kcal/mol): -1856.6648440741
Atomization enthalpy at 298.15 K (kcal/mol): -1867.333752092
Atomization free energy at 298.15 K (kcal/mol): -1714.375923306