Molecule SMILES: OCCCCC1CCO1
Rotational constants A, B, C (GHz): 6.0323, 0.50506, 0.48755
Dipole moment mu (Debye): 1.0635
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 2268.4321
Zero-point vibrational energy (Hartree): 0.204886
Internal energy at 0 K (Hartree): -425.40564
Internal energy at 298.15 K (Hartree): -425.395143
Enthalpy at 298.15 K (Hartree): -425.394198
Free energy at 298.15 K (Hartree): -425.442821
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -2099.1782473041
Atomization energy at 298.15 K (kcal/mol): -2113.0323910061
Atomization enthalpy at 298.15 K (kcal/mol): -2126.072655535
Atomization free energy at 298.15 K (kcal/mol): -1946.2568140401