Molecule SMILES: CC1=C(CCC1)CC#C
Rotational constants A, B, C (GHz): 2.51584, 1.15117, 0.88115
Dipole moment mu (Debye): 0.8085
Isotropic polarizability alpha (Bohr^3): 91.91
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1390.2612
Zero-point vibrational energy (Hartree): 0.181477
Internal energy at 0 K (Hartree): -349.948631
Internal energy at 298.15 K (Hartree): -349.938962
Enthalpy at 298.15 K (Hartree): -349.938017
Free energy at 298.15 K (Hartree): -349.983527
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2086.095312163
Atomization energy at 298.15 K (kcal/mol): -2098.6931828471
Atomization enthalpy at 298.15 K (kcal/mol): -2110.547455366
Atomization free energy at 298.15 K (kcal/mol): -1945.62302995