Molecule SMILES: CC(C)CC#CCC#N
Rotational constants A, B, C (GHz): 3.52977, 0.63856, 0.55802
Dipole moment mu (Debye): 3.8896
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1979.0036
Zero-point vibrational energy (Hartree): 0.16855
Internal energy at 0 K (Hartree): -366.010604
Internal energy at 298.15 K (Hartree): -365.999844
Enthalpy at 298.15 K (Hartree): -365.9989
Free energy at 298.15 K (Hartree): -366.049455
Heat capacity at 298.15 K (cal/mol K): 37.381
Atomization energy at 0 K (kcal/mol): -1976.3797560761
Atomization energy at 298.15 K (kcal/mol): -1987.4038341881
Atomization enthalpy at 298.15 K (kcal/mol): -1998.665738211
Atomization free energy at 298.15 K (kcal/mol): -1844.7666459251