Molecule SMILES: C1CC11CC2OCC2O1
Rotational constants A, B, C (GHz): 3.32298, 1.43778, 1.37583
Dipole moment mu (Debye): 0.7492
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1022.4727
Zero-point vibrational energy (Hartree): 0.160409
Internal energy at 0 K (Hartree): -422.997735
Internal energy at 298.15 K (Hartree): -422.990368
Enthalpy at 298.15 K (Hartree): -422.989424
Free energy at 298.15 K (Hartree): -423.029597
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1843.899428487
Atomization energy at 298.15 K (kcal/mol): -1856.1634643831
Atomization enthalpy at 298.15 K (kcal/mol): -1866.832372401
Atomization free energy at 298.15 K (kcal/mol): -1714.3821983961