Molecule SMILES: OCC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.24939, 1.84787, 1.59571
Dipole moment mu (Debye): 1.2919
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 799.707
Zero-point vibrational energy (Hartree): 0.105576
Internal energy at 0 K (Hartree): -419.546465
Internal energy at 298.15 K (Hartree): -419.539829
Enthalpy at 298.15 K (Hartree): -419.538885
Free energy at 298.15 K (Hartree): -419.577462
Heat capacity at 298.15 K (cal/mol K): 25.194
Atomization energy at 0 K (kcal/mol): -1328.5808800701
Atomization energy at 298.15 K (kcal/mol): -1336.859606307
Atomization enthalpy at 298.15 K (kcal/mol): -1344.564161809
Atomization free energy at 298.15 K (kcal/mol): -1234.133872971