Molecule SMILES: CCCC(C#C)C#CC
Rotational constants A, B, C (GHz): 2.25241, 0.78847, 0.61068
Dipole moment mu (Debye): 0.6633
Isotropic polarizability alpha (Bohr^3): 94.2
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1899.2419
Zero-point vibrational energy (Hartree): 0.178627
Internal energy at 0 K (Hartree): -349.903605
Internal energy at 298.15 K (Hartree): -349.892105
Enthalpy at 298.15 K (Hartree): -349.891161
Free energy at 298.15 K (Hartree): -349.942403
Heat capacity at 298.15 K (cal/mol K): 39.719
Atomization energy at 0 K (kcal/mol): -2057.8410919291
Atomization energy at 298.15 K (kcal/mol): -2069.2899936341
Atomization enthalpy at 298.15 K (kcal/mol): -2081.144893662
Atomization free energy at 298.15 K (kcal/mol): -1919.8173498341