Molecule SMILES: C#CCCCCCC#N
Rotational constants A, B, C (GHz): 8.94068, 0.42228, 0.40829
Dipole moment mu (Debye): 3.7108
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 2518.8521
Zero-point vibrational energy (Hartree): 0.169031
Internal energy at 0 K (Hartree): -366.005083
Internal energy at 298.15 K (Hartree): -365.994568
Enthalpy at 298.15 K (Hartree): -365.993624
Free energy at 298.15 K (Hartree): -366.041868
Heat capacity at 298.15 K (cal/mol K): 36.733
Atomization energy at 0 K (kcal/mol): -1972.9152788871
Atomization energy at 298.15 K (kcal/mol): -1984.0930967041
Atomization enthalpy at 298.15 K (kcal/mol): -1995.355000727
Atomization free energy at 298.15 K (kcal/mol): -1840.0057351421