Molecule SMILES: C#CCCCCCO
Rotational constants A, B, C (GHz): 11.18004, 0.54257, 0.52585
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 2030.5733
Zero-point vibrational energy (Hartree): 0.174626
Internal energy at 0 K (Hartree): -348.971421
Internal energy at 298.15 K (Hartree): -348.961295
Enthalpy at 298.15 K (Hartree): -348.960351
Free energy at 298.15 K (Hartree): -349.007181
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -1867.5684404581
Atomization energy at 298.15 K (kcal/mol): -1878.9897317671
Atomization enthalpy at 298.15 K (kcal/mol): -1890.252263299
Atomization free energy at 298.15 K (kcal/mol): -1736.509420754