Molecule SMILES: CCCC(C)C#CC
Rotational constants A, B, C (GHz): 3.93739, 0.79876, 0.6927
Dipole moment mu (Debye): 0.0702
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1715.73
Zero-point vibrational energy (Hartree): 0.197605
Internal energy at 0 K (Hartree): -313.061838
Internal energy at 298.15 K (Hartree): -313.050927
Enthalpy at 298.15 K (Hartree): -313.049983
Free energy at 298.15 K (Hartree): -313.100334
Heat capacity at 298.15 K (cal/mol K): 37.378
Atomization energy at 0 K (kcal/mol): -2060.6391545601
Atomization energy at 298.15 K (kcal/mol): -2073.3455843011
Atomization enthalpy at 298.15 K (kcal/mol): -2085.794107843
Atomization free energy at 298.15 K (kcal/mol): -1918.18206138