Molecule SMILES: CC1OC2COC1C2O
Rotational constants A, B, C (GHz): 2.39281, 1.8057, 1.49274
Dipole moment mu (Debye): 0.6266
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 976.0712
Zero-point vibrational energy (Hartree): 0.160766
Internal energy at 0 K (Hartree): -460.161313
Internal energy at 298.15 K (Hartree): -460.153652
Enthalpy at 298.15 K (Hartree): -460.152708
Free energy at 298.15 K (Hartree): -460.192995
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1809.8702429261
Atomization energy at 298.15 K (kcal/mol): -1821.9491636671
Atomization enthalpy at 298.15 K (kcal/mol): -1832.6180716851
Atomization free energy at 298.15 K (kcal/mol): -1679.9840375431