Molecule SMILES: CC1OC23CCC2OC13
Rotational constants A, B, C (GHz): 3.47555, 1.52481, 1.25954
Dipole moment mu (Debye): 0.8371
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1043.7785
Zero-point vibrational energy (Hartree): 0.159426
Internal energy at 0 K (Hartree): -422.971753
Internal energy at 298.15 K (Hartree): -422.964129
Enthalpy at 298.15 K (Hartree): -422.963185
Free energy at 298.15 K (Hartree): -423.003636
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1827.595489649
Atomization energy at 298.15 K (kcal/mol): -1839.6982557321
Atomization enthalpy at 298.15 K (kcal/mol): -1850.36716375
Atomization free energy at 298.15 K (kcal/mol): -1698.091437247