Molecule SMILES: CCCCCCCC#C
Rotational constants A, B, C (GHz): 9.80325, 0.37928, 0.37098
Dipole moment mu (Debye): 0.8702
Isotropic polarizability alpha (Bohr^3): 97.15
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 2947.757
Zero-point vibrational energy (Hartree): 0.226434
Internal energy at 0 K (Hartree): -352.340037
Internal energy at 298.15 K (Hartree): -352.328347
Enthalpy at 298.15 K (Hartree): -352.327402
Free energy at 298.15 K (Hartree): -352.378132
Heat capacity at 298.15 K (cal/mol K): 41.46
Atomization energy at 0 K (kcal/mol): -2331.020859989
Atomization energy at 298.15 K (kcal/mol): -2345.9047459601
Atomization enthalpy at 298.15 K (kcal/mol): -2360.131002499
Atomization free energy at 298.15 K (kcal/mol): -2165.8140555231