Molecule SMILES: OCCC(O)C1CCO1
Rotational constants A, B, C (GHz): 4.29925, 0.74632, 0.71682
Dipole moment mu (Debye): 1.5584
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1639.0526
Zero-point vibrational energy (Hartree): 0.181562
Internal energy at 0 K (Hartree): -461.335394
Internal energy at 298.15 K (Hartree): -461.325452
Enthalpy at 298.15 K (Hartree): -461.324508
Free energy at 298.15 K (Hartree): -461.371081
Heat capacity at 298.15 K (cal/mol K): 35.699
Atomization energy at 0 K (kcal/mol): -1918.7650172411
Atomization energy at 298.15 K (kcal/mol): -1931.189695441
Atomization enthalpy at 298.15 K (kcal/mol): -1943.044595469
Atomization free energy at 298.15 K (kcal/mol): -1778.021023631