Molecule SMILES: CCCC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.10131, 1.08226, 0.916
Dipole moment mu (Debye): 3.7778
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1421.257
Zero-point vibrational energy (Hartree): 0.167821
Internal energy at 0 K (Hartree): -365.999428
Internal energy at 298.15 K (Hartree): -365.988739
Enthalpy at 298.15 K (Hartree): -365.987794
Free energy at 298.15 K (Hartree): -366.035113
Heat capacity at 298.15 K (cal/mol K): 38.568
Atomization energy at 0 K (kcal/mol): -1969.3667154921
Atomization energy at 298.15 K (kcal/mol): -1980.4353467431
Atomization enthalpy at 298.15 K (kcal/mol): -1991.696623257
Atomization free energy at 298.15 K (kcal/mol): -1835.7669118471