Molecule SMILES: CC#CCCC(C)C
Rotational constants A, B, C (GHz): 5.66203, 0.67233, 0.62885
Dipole moment mu (Debye): 0.1364
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1864.7697
Zero-point vibrational energy (Hartree): 0.197499
Internal energy at 0 K (Hartree): -313.062367
Internal energy at 298.15 K (Hartree): -313.051537
Enthalpy at 298.15 K (Hartree): -313.050593
Free energy at 298.15 K (Hartree): -313.100213
Heat capacity at 298.15 K (cal/mol K): 37.344
Atomization energy at 0 K (kcal/mol): -2060.971106821
Atomization energy at 298.15 K (kcal/mol): -2073.7283647911
Atomization enthalpy at 298.15 K (kcal/mol): -2086.176888333
Atomization free energy at 298.15 K (kcal/mol): -1918.106132791