Molecule SMILES: CC1OC11C2C3OC1C23
Rotational constants A, B, C (GHz): 3.74358, 1.33776, 1.30279
Dipole moment mu (Debye): 1.1804
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1035.194
Zero-point vibrational energy (Hartree): 0.134958
Internal energy at 0 K (Hartree): -421.727952
Internal energy at 298.15 K (Hartree): -421.720642
Enthalpy at 298.15 K (Hartree): -421.719698
Free energy at 298.15 K (Hartree): -421.759635
Heat capacity at 298.15 K (cal/mol K): 28.905
Atomization energy at 0 K (kcal/mol): -1674.9507878541
Atomization energy at 298.15 K (kcal/mol): -1685.473486275
Atomization enthalpy at 298.15 K (kcal/mol): -1694.956402283
Atomization free energy at 298.15 K (kcal/mol): -1558.6921954241