Molecule SMILES: CCC#CC1CC1C#C
Rotational constants A, B, C (GHz): 2.77855, 0.81448, 0.69094
Dipole moment mu (Debye): 0.6419
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1700.4338
Zero-point vibrational energy (Hartree): 0.156796
Internal energy at 0 K (Hartree): -348.687375
Internal energy at 298.15 K (Hartree): -348.677265
Enthalpy at 298.15 K (Hartree): -348.676321
Free energy at 298.15 K (Hartree): -348.724828
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -1922.497440773
Atomization energy at 298.15 K (kcal/mol): -1933.0414745001
Atomization enthalpy at 298.15 K (kcal/mol): -1943.710382518
Atomization free energy at 298.15 K (kcal/mol): -1797.0006608451