Molecule SMILES: CCCC1COCCO1
Rotational constants A, B, C (GHz): 4.08948, 0.81766, 0.71847
Dipole moment mu (Debye): 0.2443
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1652.3501
Zero-point vibrational energy (Hartree): 0.206439
Internal energy at 0 K (Hartree): -425.433217
Internal energy at 298.15 K (Hartree): -425.423785
Enthalpy at 298.15 K (Hartree): -425.422841
Free energy at 298.15 K (Hartree): -425.467913
Heat capacity at 298.15 K (cal/mol K): 35.287
Atomization energy at 0 K (kcal/mol): -2116.4830629971
Atomization energy at 298.15 K (kcal/mol): -2131.0055037841
Atomization enthalpy at 298.15 K (kcal/mol): -2144.0463958221
Atomization free energy at 298.15 K (kcal/mol): -1962.0022698681