Molecule SMILES: OC1COCC2OCC12
Rotational constants A, B, C (GHz): 2.22636, 1.91035, 1.22915
Dipole moment mu (Debye): 1.7113
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1035.0807
Zero-point vibrational energy (Hartree): 0.161004
Internal energy at 0 K (Hartree): -460.134925
Internal energy at 298.15 K (Hartree): -460.126973
Enthalpy at 298.15 K (Hartree): -460.126029
Free energy at 298.15 K (Hartree): -460.167519
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1793.3115354341
Atomization energy at 298.15 K (kcal/mol): -1805.207851056
Atomization enthalpy at 298.15 K (kcal/mol): -1815.876759074
Atomization free energy at 298.15 K (kcal/mol): -1663.997618259