Molecule SMILES: CC1OC11C2OC1C2O
Rotational constants A, B, C (GHz): 3.00346, 1.41469, 1.14867
Dipole moment mu (Debye): 2.1237
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1091.5069
Zero-point vibrational energy (Hartree): 0.133975
Internal energy at 0 K (Hartree): -458.862172
Internal energy at 298.15 K (Hartree): -458.854142
Enthalpy at 298.15 K (Hartree): -458.853198
Free energy at 298.15 K (Hartree): -458.89456
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1622.4991930711
Atomization energy at 298.15 K (kcal/mol): -1632.569457503
Atomization enthalpy at 298.15 K (kcal/mol): -1642.052373511
Atomization free energy at 298.15 K (kcal/mol): -1506.426970814