Molecule SMILES: CC#CC(CC#C)C#C
Rotational constants A, B, C (GHz): 2.89332, 0.82758, 0.66451
Dipole moment mu (Debye): 1.1501
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1674.1658
Zero-point vibrational energy (Hartree): 0.131181
Internal energy at 0 K (Hartree): -347.458075
Internal energy at 298.15 K (Hartree): -347.447344
Enthalpy at 298.15 K (Hartree): -347.4464
Free energy at 298.15 K (Hartree): -347.495826
Heat capacity at 298.15 K (cal/mol K): 37.131
Atomization energy at 0 K (kcal/mol): -1778.9522469871
Atomization energy at 298.15 K (kcal/mol): -1787.3294921371
Atomization enthalpy at 298.15 K (kcal/mol): -1796.812408145
Atomization free energy at 298.15 K (kcal/mol): -1667.0134265131