Molecule SMILES: CCCCCCC#C
Rotational constants A, B, C (GHz): 10.55396, 0.54553, 0.52884
Dipole moment mu (Debye): 0.877
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 2105.7887
Zero-point vibrational energy (Hartree): 0.198067
Internal energy at 0 K (Hartree): -313.051537
Internal energy at 298.15 K (Hartree): -313.041211
Enthalpy at 298.15 K (Hartree): -313.040266
Free energy at 298.15 K (Hartree): -313.087405
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -2054.175184351
Atomization energy at 298.15 K (kcal/mol): -2067.248706857
Atomization enthalpy at 298.15 K (kcal/mol): -2079.69660289
Atomization free energy at 298.15 K (kcal/mol): -1910.068997519