Molecule SMILES: CCCCC1OCC1O
Rotational constants A, B, C (GHz): 3.66708, 0.69393, 0.62447
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1876.9032
Zero-point vibrational energy (Hartree): 0.204109
Internal energy at 0 K (Hartree): -425.410422
Internal energy at 298.15 K (Hartree): -425.39982
Enthalpy at 298.15 K (Hartree): -425.398876
Free energy at 298.15 K (Hartree): -425.447312
Heat capacity at 298.15 K (cal/mol K): 37.635
Atomization energy at 0 K (kcal/mol): -2102.1789953421
Atomization energy at 298.15 K (kcal/mol): -2115.967250599
Atomization enthalpy at 298.15 K (kcal/mol): -2129.008142637
Atomization free energy at 298.15 K (kcal/mol): -1949.0749569591