Molecule SMILES: CCCC(C)(CC)C#C
Rotational constants A, B, C (GHz): 1.9889, 1.02359, 0.91972
Dipole moment mu (Debye): 0.6494
Isotropic polarizability alpha (Bohr^3): 95
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1527.8859
Zero-point vibrational energy (Hartree): 0.225601
Internal energy at 0 K (Hartree): -352.337298
Internal energy at 298.15 K (Hartree): -352.325667
Enthalpy at 298.15 K (Hartree): -352.324723
Free energy at 298.15 K (Hartree): -352.373774
Heat capacity at 298.15 K (cal/mol K): 43.173
Atomization energy at 0 K (kcal/mol): -2329.302112838
Atomization energy at 298.15 K (kcal/mol): -2344.2230218401
Atomization enthalpy at 298.15 K (kcal/mol): -2358.449905888
Atomization free energy at 298.15 K (kcal/mol): -2163.0793713011