Molecule SMILES: C#CCC1CC1CC#C
Rotational constants A, B, C (GHz): 5.81175, 0.65684, 0.63295
Dipole moment mu (Debye): 0.3842
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1751.0781
Zero-point vibrational energy (Hartree): 0.156263
Internal energy at 0 K (Hartree): -348.671121
Internal energy at 298.15 K (Hartree): -348.661238
Enthalpy at 298.15 K (Hartree): -348.660294
Free energy at 298.15 K (Hartree): -348.706698
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -1912.2979094871
Atomization energy at 298.15 K (kcal/mol): -1922.9843877571
Atomization enthalpy at 298.15 K (kcal/mol): -1933.653295775
Atomization free energy at 298.15 K (kcal/mol): -1785.6239226751