Molecule SMILES: CC#CCCCCC#N
Rotational constants A, B, C (GHz): 10.20044, 0.40492, 0.39419
Dipole moment mu (Debye): 4.2947
Isotropic polarizability alpha (Bohr^3): 90.01
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 2659.6696
Zero-point vibrational energy (Hartree): 0.168767
Internal energy at 0 K (Hartree): -366.016319
Internal energy at 298.15 K (Hartree): -366.005216
Enthalpy at 298.15 K (Hartree): -366.004272
Free energy at 298.15 K (Hartree): -366.05549
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1979.9659700111
Atomization energy at 298.15 K (kcal/mol): -1990.7748125361
Atomization enthalpy at 298.15 K (kcal/mol): -2002.036716559
Atomization free energy at 298.15 K (kcal/mol): -1848.5536627401