Molecule SMILES: CC1C=CCCC=C1
Rotational constants A, B, C (GHz): 3.04823, 1.88281, 1.31862
Dipole moment mu (Debye): 0.0403
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1000.6441
Zero-point vibrational energy (Hartree): 0.178856
Internal energy at 0 K (Hartree): -311.88017
Internal energy at 298.15 K (Hartree): -311.872259
Enthalpy at 298.15 K (Hartree): -311.871315
Free energy at 298.15 K (Hartree): -311.91289
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1946.9834694621
Atomization energy at 298.15 K (kcal/mol): -1959.795320715
Atomization enthalpy at 298.15 K (kcal/mol): -1971.057852247
Atomization free energy at 298.15 K (kcal/mol): -1814.27284607