Molecule SMILES: OCC1CCCCCO1
Rotational constants A, B, C (GHz): 2.74218, 1.14711, 0.88576
Dipole moment mu (Debye): 2.5916
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1377.0685
Zero-point vibrational energy (Hartree): 0.207792
Internal energy at 0 K (Hartree): -425.432362
Internal energy at 298.15 K (Hartree): -425.423222
Enthalpy at 298.15 K (Hartree): -425.422278
Free energy at 298.15 K (Hartree): -425.466325
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -2115.9465428021
Atomization energy at 298.15 K (kcal/mol): -2130.652216217
Atomization enthalpy at 298.15 K (kcal/mol): -2143.693108255
Atomization free energy at 298.15 K (kcal/mol): -1961.0057855761