Molecule SMILES: CC(C#C)C#CC#C
Rotational constants A, B, C (GHz): 4.5865, 0.92864, 0.79839
Dipole moment mu (Debye): 0.8504
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1371.549
Zero-point vibrational energy (Hartree): 0.103661
Internal energy at 0 K (Hartree): -308.178333
Internal energy at 298.15 K (Hartree): -308.169484
Enthalpy at 298.15 K (Hartree): -308.16854
Free energy at 298.15 K (Hartree): -308.211801
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1507.602295171
Atomization energy at 298.15 K (kcal/mol): -1514.4942265181
Atomization enthalpy at 298.15 K (kcal/mol): -1522.19878202
Atomization free energy at 298.15 K (kcal/mol): -1415.473933827