Molecule SMILES: CCOCC1COCO1
Rotational constants A, B, C (GHz): 4.88845, 0.72716, 0.6695
Dipole moment mu (Debye): 1.9505
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1716.0382
Zero-point vibrational energy (Hartree): 0.182044
Internal energy at 0 K (Hartree): -461.349824
Internal energy at 298.15 K (Hartree): -461.340116
Enthalpy at 298.15 K (Hartree): -461.339172
Free energy at 298.15 K (Hartree): -461.386518
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1927.8199721111
Atomization energy at 298.15 K (kcal/mol): -1940.3914874171
Atomization enthalpy at 298.15 K (kcal/mol): -1952.2463874451
Atomization free energy at 298.15 K (kcal/mol): -1787.7078800641