Molecule SMILES: CCCCCC#CC#N
Rotational constants A, B, C (GHz): 9.05067, 0.39947, 0.38714
Dipole moment mu (Debye): 5.6189
Isotropic polarizability alpha (Bohr^3): 95.78
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 2720.5661
Zero-point vibrational energy (Hartree): 0.169487
Internal energy at 0 K (Hartree): -366.017608
Internal energy at 298.15 K (Hartree): -366.007021
Enthalpy at 298.15 K (Hartree): -366.006077
Free energy at 298.15 K (Hartree): -366.054809
Heat capacity at 298.15 K (cal/mol K): 36.432
Atomization energy at 0 K (kcal/mol): -1980.7748291121
Atomization energy at 298.15 K (kcal/mol): -1991.9074662811
Atomization enthalpy at 298.15 K (kcal/mol): -2003.169370304
Atomization free energy at 298.15 K (kcal/mol): -1848.1263291111