Molecule SMILES: CCC#CC1=CCCC1
Rotational constants A, B, C (GHz): 5.44663, 0.6228, 0.57955
Dipole moment mu (Debye): 0.246
Isotropic polarizability alpha (Bohr^3): 100.99
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1998.3812
Zero-point vibrational energy (Hartree): 0.182832
Internal energy at 0 K (Hartree): -349.960267
Internal energy at 298.15 K (Hartree): -349.950563
Enthalpy at 298.15 K (Hartree): -349.949619
Free energy at 298.15 K (Hartree): -349.997425
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -2093.397006887
Atomization energy at 298.15 K (kcal/mol): -2105.9729147561
Atomization enthalpy at 298.15 K (kcal/mol): -2117.827814784
Atomization free energy at 298.15 K (kcal/mol): -1954.3441500321