Molecule SMILES: O=CC1OC11CC2OC12
Rotational constants A, B, C (GHz): 3.72003, 1.0753, 1.02147
Dipole moment mu (Debye): 3.1748
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1169.8516
Zero-point vibrational energy (Hartree): 0.110136
Internal energy at 0 K (Hartree): -457.69734
Internal energy at 298.15 K (Hartree): -457.689696
Enthalpy at 298.15 K (Hartree): -457.688752
Free energy at 298.15 K (Hartree): -457.730013
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1519.4082494971
Atomization energy at 298.15 K (kcal/mol): -1527.943626915
Atomization enthalpy at 298.15 K (kcal/mol): -1536.240550913
Atomization free energy at 298.15 K (kcal/mol): -1416.885829077