Molecule SMILES: CC(C)C#CC#C
Rotational constants A, B, C (GHz): 7.7386, 1.09758, 0.99907
Dipole moment mu (Debye): 1.2253
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1154.0398
Zero-point vibrational energy (Hartree): 0.122618
Internal energy at 0 K (Hartree): -271.339821
Internal energy at 298.15 K (Hartree): -271.331571
Enthalpy at 298.15 K (Hartree): -271.330626
Free energy at 298.15 K (Hartree): -271.37208
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1512.442899597
Atomization energy at 298.15 K (kcal/mol): -1520.59863407
Atomization enthalpy at 298.15 K (kcal/mol): -1528.896185577
Atomization free energy at 298.15 K (kcal/mol): -1415.312036505