Molecule SMILES: CC12OC3CC1OC2C3
Rotational constants A, B, C (GHz): 2.50439, 2.02785, 1.80218
Dipole moment mu (Debye): 0.4954
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 892.9695
Zero-point vibrational energy (Hartree): 0.161847
Internal energy at 0 K (Hartree): -423.036764
Internal energy at 298.15 K (Hartree): -423.030023
Enthalpy at 298.15 K (Hartree): -423.029078
Free energy at 298.15 K (Hartree): -423.067391
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1868.3904772481
Atomization energy at 298.15 K (kcal/mol): -1881.0473337781
Atomization enthalpy at 298.15 K (kcal/mol): -1891.715614287
Atomization free energy at 298.15 K (kcal/mol): -1738.098273542