Molecule SMILES: CCCC(C)(C)C#CC
Rotational constants A, B, C (GHz): 2.50645, 0.75675, 0.67555
Dipole moment mu (Debye): 0.1199
Isotropic polarizability alpha (Bohr^3): 98.91
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1874.6893
Zero-point vibrational energy (Hartree): 0.225388
Internal energy at 0 K (Hartree): -352.349457
Internal energy at 298.15 K (Hartree): -352.337229
Enthalpy at 298.15 K (Hartree): -352.336285
Free energy at 298.15 K (Hartree): -352.388182
Heat capacity at 298.15 K (cal/mol K): 43.315
Atomization energy at 0 K (kcal/mol): -2336.931994769
Atomization energy at 298.15 K (kcal/mol): -2351.4782808981
Atomization enthalpy at 298.15 K (kcal/mol): -2365.705164946
Atomization free energy at 298.15 K (kcal/mol): -2172.120520973