Molecule SMILES: CC#CCC1CC1C#C
Rotational constants A, B, C (GHz): 4.37317, 0.66927, 0.61733
Dipole moment mu (Debye): 0.9273
Isotropic polarizability alpha (Bohr^3): 91.92
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1832.5175
Zero-point vibrational energy (Hartree): 0.156392
Internal energy at 0 K (Hartree): -348.687557
Internal energy at 298.15 K (Hartree): -348.677239
Enthalpy at 298.15 K (Hartree): -348.676295
Free energy at 298.15 K (Hartree): -348.725038
Heat capacity at 298.15 K (cal/mol K): 36.393
Atomization energy at 0 K (kcal/mol): -1922.6116474111
Atomization energy at 298.15 K (kcal/mol): -1933.0251592661
Atomization enthalpy at 298.15 K (kcal/mol): -1943.694067284
Atomization free energy at 298.15 K (kcal/mol): -1797.132437735