Molecule SMILES: COCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.33302, 0.91657, 0.79728
Dipole moment mu (Debye): 2.0762
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1478.3649
Zero-point vibrational energy (Hartree): 0.156917
Internal energy at 0 K (Hartree): -460.096156
Internal energy at 298.15 K (Hartree): -460.086727
Enthalpy at 298.15 K (Hartree): -460.085783
Free energy at 298.15 K (Hartree): -460.131585
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1768.9836390131
Atomization energy at 298.15 K (kcal/mol): -1779.953123842
Atomization enthalpy at 298.15 K (kcal/mol): -1790.62203186
Atomization free energy at 298.15 K (kcal/mol): -1641.448709853