Molecule SMILES: C1OC2CC3OCCC123
Rotational constants A, B, C (GHz): 3.21706, 1.6116, 1.32262
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 997.2385
Zero-point vibrational energy (Hartree): 0.161334
Internal energy at 0 K (Hartree): -422.995379
Internal energy at 298.15 K (Hartree): -422.988268
Enthalpy at 298.15 K (Hartree): -422.987324
Free energy at 298.15 K (Hartree): -423.026897
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1842.4210172831
Atomization energy at 298.15 K (kcal/mol): -1854.845695483
Atomization enthalpy at 298.15 K (kcal/mol): -1865.514603501
Atomization free energy at 298.15 K (kcal/mol): -1712.687924096