Molecule SMILES: CC#CC(C)C#CC#C
Rotational constants A, B, C (GHz): 2.69293, 0.68376, 0.56246
Dipole moment mu (Debye): 1.2481
Isotropic polarizability alpha (Bohr^3): 100
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1946.4502
Zero-point vibrational energy (Hartree): 0.13195
Internal energy at 0 K (Hartree): -347.478871
Internal energy at 298.15 K (Hartree): -347.468129
Enthalpy at 298.15 K (Hartree): -347.467185
Free energy at 298.15 K (Hartree): -347.516778
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -1792.0019241511
Atomization energy at 298.15 K (kcal/mol): -1800.3722667021
Atomization enthalpy at 298.15 K (kcal/mol): -1809.85518271
Atomization free energy at 298.15 K (kcal/mol): -1680.160995081