Molecule SMILES: CC#CCCC(C)C#C
Rotational constants A, B, C (GHz): 3.86522, 0.56648, 0.51159
Dipole moment mu (Debye): 0.6023
Isotropic polarizability alpha (Bohr^3): 94.81
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 2173.6045
Zero-point vibrational energy (Hartree): 0.17871
Internal energy at 0 K (Hartree): -349.906572
Internal energy at 298.15 K (Hartree): -349.895111
Enthalpy at 298.15 K (Hartree): -349.894166
Free energy at 298.15 K (Hartree): -349.945533
Heat capacity at 298.15 K (cal/mol K): 39.682
Atomization energy at 0 K (kcal/mol): -2059.702911132
Atomization energy at 298.15 K (kcal/mol): -2071.1762856881
Atomization enthalpy at 298.15 K (kcal/mol): -2083.030558207
Atomization free energy at 298.15 K (kcal/mol): -1921.7814530041