Molecule SMILES: OC12COC1COCC2
Rotational constants A, B, C (GHz): 2.385, 1.71899, 1.3417
Dipole moment mu (Debye): 2.6848
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1019.8215
Zero-point vibrational energy (Hartree): 0.16031
Internal energy at 0 K (Hartree): -460.141776
Internal energy at 298.15 K (Hartree): -460.133906
Enthalpy at 298.15 K (Hartree): -460.132962
Free energy at 298.15 K (Hartree): -460.173914
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1797.6105995931
Atomization energy at 298.15 K (kcal/mol): -1809.558370953
Atomization enthalpy at 298.15 K (kcal/mol): -1820.227278971
Atomization free energy at 298.15 K (kcal/mol): -1668.010538314