Molecule SMILES: OC1CCC2OCOC12
Rotational constants A, B, C (GHz): 2.59635, 1.79023, 1.37025
Dipole moment mu (Debye): 2.8814
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 986.37
Zero-point vibrational energy (Hartree): 0.161903
Internal energy at 0 K (Hartree): -460.169475
Internal energy at 298.15 K (Hartree): -460.161926
Enthalpy at 298.15 K (Hartree): -460.160981
Free energy at 298.15 K (Hartree): -460.201448
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1814.9919713841
Atomization energy at 298.15 K (kcal/mol): -1827.141173133
Atomization enthalpy at 298.15 K (kcal/mol): -1837.809453642
Atomization free energy at 298.15 K (kcal/mol): -1685.2883711201