Molecule SMILES: OCC12CC1OCC2
Rotational constants A, B, C (GHz): 4.2135, 1.53462, 1.33838
Dipole moment mu (Debye): 1.0651
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 953.7608
Zero-point vibrational energy (Hartree): 0.154925
Internal energy at 0 K (Hartree): -384.921189
Internal energy at 298.15 K (Hartree): -384.913678
Enthalpy at 298.15 K (Hartree): -384.912734
Free energy at 298.15 K (Hartree): -384.952939
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1699.7141755211
Atomization energy at 298.15 K (kcal/mol): -1710.998669868
Atomization enthalpy at 298.15 K (kcal/mol): -1721.07520939
Atomization free energy at 298.15 K (kcal/mol): -1579.2537828271