Molecule SMILES: OC1CCCCOCC1
Rotational constants A, B, C (GHz): 2.20918, 1.39325, 0.98674
Dipole moment mu (Debye): 1.3833
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1277.1311
Zero-point vibrational energy (Hartree): 0.207694
Internal energy at 0 K (Hartree): -425.423883
Internal energy at 298.15 K (Hartree): -425.414897
Enthalpy at 298.15 K (Hartree): -425.413952
Free energy at 298.15 K (Hartree): -425.457182
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -2110.6258939911
Atomization energy at 298.15 K (kcal/mol): -2125.428203792
Atomization enthalpy at 298.15 K (kcal/mol): -2138.468468321
Atomization free energy at 298.15 K (kcal/mol): -1955.2684707891