Molecule SMILES: CCC(C)(C)CC#CC
Rotational constants A, B, C (GHz): 3.92781, 0.68757, 0.68054
Dipole moment mu (Debye): 0.1428
Isotropic polarizability alpha (Bohr^3): 98.22
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1853.5777
Zero-point vibrational energy (Hartree): 0.225172
Internal energy at 0 K (Hartree): -352.350679
Internal energy at 298.15 K (Hartree): -352.338582
Enthalpy at 298.15 K (Hartree): -352.337638
Free energy at 298.15 K (Hartree): -352.389135
Heat capacity at 298.15 K (cal/mol K): 43.277
Atomization energy at 0 K (kcal/mol): -2337.6988107671
Atomization energy at 298.15 K (kcal/mol): -2352.3273005751
Atomization enthalpy at 298.15 K (kcal/mol): -2366.554184623
Atomization free energy at 298.15 K (kcal/mol): -2172.7185370501