Molecule SMILES: CC(CC#C)C#CC#C
Rotational constants A, B, C (GHz): 5.70484, 0.59875, 0.55431
Dipole moment mu (Debye): 0.5649
Isotropic polarizability alpha (Bohr^3): 98.61
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1914.7689
Zero-point vibrational energy (Hartree): 0.132048
Internal energy at 0 K (Hartree): -347.472758
Internal energy at 298.15 K (Hartree): -347.462595
Enthalpy at 298.15 K (Hartree): -347.46165
Free energy at 298.15 K (Hartree): -347.508213
Heat capacity at 298.15 K (cal/mol K): 36.777
Atomization energy at 0 K (kcal/mol): -1788.165961634
Atomization energy at 298.15 K (kcal/mol): -1796.8996318961
Atomization enthalpy at 298.15 K (kcal/mol): -1806.381920395
Atomization free energy at 298.15 K (kcal/mol): -1674.7863804961