Molecule SMILES: C1C=CCC=CCC=C1
Rotational constants A, B, C (GHz): 1.92866, 1.92726, 1.08434
Dipole moment mu (Debye): 0.0098
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1162.682
Zero-point vibrational energy (Hartree): 0.184986
Internal energy at 0 K (Hartree): -349.953943
Internal energy at 298.15 K (Hartree): -349.945893
Enthalpy at 298.15 K (Hartree): -349.944948
Free energy at 298.15 K (Hartree): -349.986022
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -2089.428639971
Atomization energy at 298.15 K (kcal/mol): -2103.0424477261
Atomization enthalpy at 298.15 K (kcal/mol): -2114.896720245
Atomization free energy at 298.15 K (kcal/mol): -1947.1886649051