Molecule SMILES: C1C2OCC3COC12C3
Rotational constants A, B, C (GHz): 2.38665, 2.28145, 1.56337
Dipole moment mu (Debye): 1.2977
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 906.5191
Zero-point vibrational energy (Hartree): 0.162245
Internal energy at 0 K (Hartree): -422.990142
Internal energy at 298.15 K (Hartree): -422.983508
Enthalpy at 298.15 K (Hartree): -422.982564
Free energy at 298.15 K (Hartree): -423.020696
Heat capacity at 298.15 K (cal/mol K): 28.301
Atomization energy at 0 K (kcal/mol): -1839.1347526501
Atomization energy at 298.15 K (kcal/mol): -1851.8587526431
Atomization enthalpy at 298.15 K (kcal/mol): -1862.527660661
Atomization free energy at 298.15 K (kcal/mol): -1708.796740787