Molecule SMILES: CC1=C(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 2.61211, 1.49559, 1.1199
Dipole moment mu (Debye): 1.0636
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1145.6034
Zero-point vibrational energy (Hartree): 0.159295
Internal energy at 0 K (Hartree): -348.706982
Internal energy at 298.15 K (Hartree): -348.698766
Enthalpy at 298.15 K (Hartree): -348.697822
Free energy at 298.15 K (Hartree): -348.739476
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1934.801009736
Atomization energy at 298.15 K (kcal/mol): -1946.5335455091
Atomization enthalpy at 298.15 K (kcal/mol): -1957.202453527
Atomization free energy at 298.15 K (kcal/mol): -1806.1924126771