Molecule SMILES: CCC1OCCC1OC
Rotational constants A, B, C (GHz): 2.18508, 1.29636, 0.88301
Dipole moment mu (Debye): 2.2271
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1409.3643
Zero-point vibrational energy (Hartree): 0.205236
Internal energy at 0 K (Hartree): -425.427704
Internal energy at 298.15 K (Hartree): -425.417685
Enthalpy at 298.15 K (Hartree): -425.416741
Free energy at 298.15 K (Hartree): -425.463457
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -2113.0236058801
Atomization energy at 298.15 K (kcal/mol): -2127.177698884
Atomization enthalpy at 298.15 K (kcal/mol): -2140.218590922
Atomization free energy at 298.15 K (kcal/mol): -1959.206089764