Molecule SMILES: CC#CC(C)CCC#N
Rotational constants A, B, C (GHz): 3.25742, 0.61517, 0.53479
Dipole moment mu (Debye): 4.2834
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 2041.4054
Zero-point vibrational energy (Hartree): 0.168509
Internal energy at 0 K (Hartree): -366.015309
Internal energy at 298.15 K (Hartree): -366.004228
Enthalpy at 298.15 K (Hartree): -366.003284
Free energy at 298.15 K (Hartree): -366.054013
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1979.3321859211
Atomization energy at 298.15 K (kcal/mol): -1990.1548336441
Atomization enthalpy at 298.15 K (kcal/mol): -2001.416737667
Atomization free energy at 298.15 K (kcal/mol): -1847.6268319471