Molecule SMILES: CCC(CC#C)CC#C
Rotational constants A, B, C (GHz): 2.95096, 0.86584, 0.7615
Dipole moment mu (Debye): 0.3067
Isotropic polarizability alpha (Bohr^3): 90.15
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1554.8374
Zero-point vibrational energy (Hartree): 0.178705
Internal energy at 0 K (Hartree): -349.894797
Internal energy at 298.15 K (Hartree): -349.883883
Enthalpy at 298.15 K (Hartree): -349.882939
Free energy at 298.15 K (Hartree): -349.932869
Heat capacity at 298.15 K (cal/mol K): 39.531
Atomization energy at 0 K (kcal/mol): -2052.313992657
Atomization energy at 298.15 K (kcal/mol): -2064.1306146361
Atomization enthalpy at 298.15 K (kcal/mol): -2075.985514664
Atomization free energy at 298.15 K (kcal/mol): -1913.834679028