Molecule SMILES: CC(C)C#CC(C)C#C
Rotational constants A, B, C (GHz): 2.82711, 0.71089, 0.63671
Dipole moment mu (Debye): 0.6766
Isotropic polarizability alpha (Bohr^3): 94.23
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1880.9196
Zero-point vibrational energy (Hartree): 0.178753
Internal energy at 0 K (Hartree): -349.903429
Internal energy at 298.15 K (Hartree): -349.892178
Enthalpy at 298.15 K (Hartree): -349.891234
Free energy at 298.15 K (Hartree): -349.941671
Heat capacity at 298.15 K (cal/mol K): 40.066
Atomization energy at 0 K (kcal/mol): -2057.7306503451
Atomization energy at 298.15 K (kcal/mol): -2069.3358017911
Atomization enthalpy at 298.15 K (kcal/mol): -2081.190701819
Atomization free energy at 298.15 K (kcal/mol): -1919.358013246