Molecule SMILES: C#CCCCCCCO
Rotational constants A, B, C (GHz): 10.33344, 0.37583, 0.36757
Dipole moment mu (Debye): 1.4111
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 2862.6176
Zero-point vibrational energy (Hartree): 0.203015
Internal energy at 0 K (Hartree): -388.260012
Internal energy at 298.15 K (Hartree): -388.248528
Enthalpy at 298.15 K (Hartree): -388.247584
Free energy at 298.15 K (Hartree): -388.297963
Heat capacity at 298.15 K (cal/mol K): 40.19
Atomization energy at 0 K (kcal/mol): -2144.4712194151
Atomization energy at 298.15 K (kcal/mol): -2157.7066392431
Atomization enthalpy at 298.15 K (kcal/mol): -2170.747531281
Atomization free energy at 298.15 K (kcal/mol): -1992.2889917531