Molecule SMILES: O=C1CCCC2OCC12
Rotational constants A, B, C (GHz): 2.26515, 1.86616, 1.14763
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1075.2939
Zero-point vibrational energy (Hartree): 0.160831
Internal energy at 0 K (Hartree): -423.040603
Internal energy at 298.15 K (Hartree): -423.0328
Enthalpy at 298.15 K (Hartree): -423.031856
Free energy at 298.15 K (Hartree): -423.073743
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1870.799484299
Atomization energy at 298.15 K (kcal/mol): -1882.7899262711
Atomization enthalpy at 298.15 K (kcal/mol): -1893.458834289
Atomization free energy at 298.15 K (kcal/mol): -1742.08421071