Molecule SMILES: C#CCCOCCCO
Rotational constants A, B, C (GHz): 11.68932, 0.4063, 0.39752
Dipole moment mu (Debye): 2.2769
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 2644.163
Zero-point vibrational energy (Hartree): 0.178997
Internal energy at 0 K (Hartree): -424.177026
Internal energy at 298.15 K (Hartree): -424.165741
Enthalpy at 298.15 K (Hartree): -424.164797
Free energy at 298.15 K (Hartree): -424.215101
Heat capacity at 298.15 K (cal/mol K): 38.499
Atomization energy at 0 K (kcal/mol): -1956.0635246921
Atomization energy at 298.15 K (kcal/mol): -1967.646085814
Atomization enthalpy at 298.15 K (kcal/mol): -1979.500985842
Atomization free energy at 298.15 K (kcal/mol): -1817.0740462461