Molecule SMILES: C#CCOCCCCO
Rotational constants A, B, C (GHz): 10.15941, 0.40507, 0.39432
Dipole moment mu (Debye): 0.6251
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 2657.4795
Zero-point vibrational energy (Hartree): 0.178801
Internal energy at 0 K (Hartree): -424.171398
Internal energy at 298.15 K (Hartree): -424.160114
Enthalpy at 298.15 K (Hartree): -424.15917
Free energy at 298.15 K (Hartree): -424.209405
Heat capacity at 298.15 K (cal/mol K): 38.511
Atomization energy at 0 K (kcal/mol): -1952.5319040401
Atomization energy at 298.15 K (kcal/mol): -1964.115092671
Atomization enthalpy at 298.15 K (kcal/mol): -1975.969992699
Atomization free energy at 298.15 K (kcal/mol): -1813.499754982