Molecule SMILES: CC(C)CC#CC(C)C
Rotational constants A, B, C (GHz): 3.42658, 0.59191, 0.58431
Dipole moment mu (Debye): 0.1384
Isotropic polarizability alpha (Bohr^3): 99.35
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 2139.1346
Zero-point vibrational energy (Hartree): 0.225984
Internal energy at 0 K (Hartree): -352.352808
Internal energy at 298.15 K (Hartree): -352.340901
Enthalpy at 298.15 K (Hartree): -352.339957
Free energy at 298.15 K (Hartree): -352.393149
Heat capacity at 298.15 K (cal/mol K): 42.595
Atomization energy at 0 K (kcal/mol): -2339.034777428
Atomization energy at 298.15 K (kcal/mol): -2353.7824939461
Atomization enthalpy at 298.15 K (kcal/mol): -2368.009377994
Atomization free energy at 298.15 K (kcal/mol): -2175.2373581761