Molecule SMILES: CC(C)(C)C#CCC#N
Rotational constants A, B, C (GHz): 3.34941, 0.67868, 0.64764
Dipole moment mu (Debye): 4.0274
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1817.283
Zero-point vibrational energy (Hartree): 0.167842
Internal energy at 0 K (Hartree): -366.010936
Internal energy at 298.15 K (Hartree): -366.000063
Enthalpy at 298.15 K (Hartree): -365.999119
Free energy at 298.15 K (Hartree): -366.050385
Heat capacity at 298.15 K (cal/mol K): 38.455
Atomization energy at 0 K (kcal/mol): -1976.5880890641
Atomization energy at 298.15 K (kcal/mol): -1987.5412586591
Atomization enthalpy at 298.15 K (kcal/mol): -1998.803162682
Atomization free energy at 298.15 K (kcal/mol): -1845.3502292951