Molecule SMILES: OCC1OCCCC1O
Rotational constants A, B, C (GHz): 2.58722, 1.29836, 1.01223
Dipole moment mu (Debye): 2.7475
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1235.1509
Zero-point vibrational energy (Hartree): 0.183976
Internal energy at 0 K (Hartree): -461.367832
Internal energy at 298.15 K (Hartree): -461.358987
Enthalpy at 298.15 K (Hartree): -461.358043
Free energy at 298.15 K (Hartree): -461.401104
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1939.1201541831
Atomization energy at 298.15 K (kcal/mol): -1952.2332097561
Atomization enthalpy at 298.15 K (kcal/mol): -1964.088109784
Atomization free energy at 298.15 K (kcal/mol): -1796.860726338