Molecule SMILES: CC1C2C=CC1C2C#C
Rotational constants A, B, C (GHz): 3.01976, 1.37922, 1.16439
Dipole moment mu (Debye): 0.4808
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1122.1068
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -348.68863
Internal energy at 298.15 K (Hartree): -348.680638
Enthalpy at 298.15 K (Hartree): -348.679694
Free energy at 298.15 K (Hartree): -348.720623
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1923.284964568
Atomization energy at 298.15 K (kcal/mol): -1935.1580623571
Atomization enthalpy at 298.15 K (kcal/mol): -1945.826970375
Atomization free energy at 298.15 K (kcal/mol): -1794.3619855