Molecule SMILES: C1OC2C1C1OCCC21
Rotational constants A, B, C (GHz): 2.81349, 1.7838, 1.66921
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 916.375
Zero-point vibrational energy (Hartree): 0.162364
Internal energy at 0 K (Hartree): -422.991544
Internal energy at 298.15 K (Hartree): -422.984695
Enthalpy at 298.15 K (Hartree): -422.983751
Free energy at 298.15 K (Hartree): -423.022772
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1840.014520268
Atomization energy at 298.15 K (kcal/mol): -1852.6036058261
Atomization enthalpy at 298.15 K (kcal/mol): -1863.272513844
Atomization free energy at 298.15 K (kcal/mol): -1710.099449471