Molecule SMILES: OC1CCCOCC1
Rotational constants A, B, C (GHz): 3.24365, 1.6949, 1.23438
Dipole moment mu (Debye): 1.708
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1011.709
Zero-point vibrational energy (Hartree): 0.178811
Internal energy at 0 K (Hartree): -386.142331
Internal energy at 298.15 K (Hartree): -386.134388
Enthalpy at 298.15 K (Hartree): -386.133444
Free energy at 298.15 K (Hartree): -386.174314
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1838.1401508851
Atomization energy at 298.15 K (kcal/mol): -1850.9306668321
Atomization enthalpy at 298.15 K (kcal/mol): -1862.193198364
Atomization free energy at 298.15 K (kcal/mol): -1704.4550060161