Molecule SMILES: CC#CC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.36414, 0.81607, 0.68086
Dipole moment mu (Debye): 0.8651
Isotropic polarizability alpha (Bohr^3): 94.59
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1690.0225
Zero-point vibrational energy (Hartree): 0.178405
Internal energy at 0 K (Hartree): -349.908637
Internal energy at 298.15 K (Hartree): -349.897216
Enthalpy at 298.15 K (Hartree): -349.896272
Free energy at 298.15 K (Hartree): -349.946232
Heat capacity at 298.15 K (cal/mol K): 40.301
Atomization energy at 0 K (kcal/mol): -2060.998717217
Atomization energy at 298.15 K (kcal/mol): -2072.4971921331
Atomization enthalpy at 298.15 K (kcal/mol): -2084.352092161
Atomization free energy at 298.15 K (kcal/mol): -1922.2200817951