Molecule SMILES: CC1OC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.37717, 1.40914, 1.2425
Dipole moment mu (Debye): 1.2389
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1011.1392
Zero-point vibrational energy (Hartree): 0.136406
Internal energy at 0 K (Hartree): -458.894878
Internal energy at 298.15 K (Hartree): -458.887978
Enthalpy at 298.15 K (Hartree): -458.887034
Free energy at 298.15 K (Hartree): -458.925988
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1643.0225024251
Atomization energy at 298.15 K (kcal/mol): -1653.801852027
Atomization enthalpy at 298.15 K (kcal/mol): -1663.2847680351
Atomization free energy at 298.15 K (kcal/mol): -1526.148323666