Molecule SMILES: CC1=CCC=C(C=C1)C
Rotational constants A, B, C (GHz): 2.89737, 1.24599, 0.98077
Dipole moment mu (Debye): 0.2437
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1301.5438
Zero-point vibrational energy (Hartree): 0.183
Internal energy at 0 K (Hartree): -349.988252
Internal energy at 298.15 K (Hartree): -349.979316
Enthalpy at 298.15 K (Hartree): -349.978372
Free energy at 298.15 K (Hartree): -350.021327
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -2110.957846252
Atomization energy at 298.15 K (kcal/mol): -2124.0156810331
Atomization enthalpy at 298.15 K (kcal/mol): -2135.870581061
Atomization free energy at 298.15 K (kcal/mol): -1969.34287015