Molecule SMILES: OCC1CC(O)CCO1
Rotational constants A, B, C (GHz): 3.20613, 1.01542, 0.81221
Dipole moment mu (Debye): 3.0335
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1411.0577
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -461.368144
Internal energy at 298.15 K (Hartree): -461.359111
Enthalpy at 298.15 K (Hartree): -461.358167
Free energy at 298.15 K (Hartree): -461.401724
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1939.315936991
Atomization energy at 298.15 K (kcal/mol): -1952.311020872
Atomization enthalpy at 298.15 K (kcal/mol): -1964.1659209
Atomization free energy at 298.15 K (kcal/mol): -1797.249781918