Molecule SMILES: OCC1(CO)OC2CC12
Rotational constants A, B, C (GHz): 2.69416, 1.33406, 1.13528
Dipole moment mu (Debye): 1.7677
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1140.498
Zero-point vibrational energy (Hartree): 0.15834
Internal energy at 0 K (Hartree): -460.104573
Internal energy at 298.15 K (Hartree): -460.095719
Enthalpy at 298.15 K (Hartree): -460.094775
Free energy at 298.15 K (Hartree): -460.138369
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1774.2653822661
Atomization energy at 298.15 K (kcal/mol): -1785.59568477
Atomization enthalpy at 298.15 K (kcal/mol): -1796.264592788
Atomization free energy at 298.15 K (kcal/mol): -1645.7057309091