Molecule SMILES: CC12OC1CC1OCC21
Rotational constants A, B, C (GHz): 2.82393, 1.71532, 1.37053
Dipole moment mu (Debye): 2.9442
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1000.0657
Zero-point vibrational energy (Hartree): 0.160112
Internal energy at 0 K (Hartree): -423.007131
Internal energy at 298.15 K (Hartree): -422.999573
Enthalpy at 298.15 K (Hartree): -422.998629
Free energy at 298.15 K (Hartree): -423.0389
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1849.7955030511
Atomization energy at 298.15 K (kcal/mol): -1861.9396847281
Atomization enthalpy at 298.15 K (kcal/mol): -1872.608592746
Atomization free energy at 298.15 K (kcal/mol): -1720.2199146231