Molecule SMILES: OCCC1CC2OC12
Rotational constants A, B, C (GHz): 5.45728, 1.05201, 0.99374
Dipole moment mu (Debye): 2.9501
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1191.4672
Zero-point vibrational energy (Hartree): 0.153169
Internal energy at 0 K (Hartree): -384.890547
Internal energy at 298.15 K (Hartree): -384.882504
Enthalpy at 298.15 K (Hartree): -384.88156
Free energy at 298.15 K (Hartree): -384.923497
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1680.4860447431
Atomization energy at 298.15 K (kcal/mol): -1691.4367043021
Atomization enthalpy at 298.15 K (kcal/mol): -1701.513243824
Atomization free energy at 298.15 K (kcal/mol): -1560.7786628491