Molecule SMILES: CC1=CC2=CCCC2C1
Rotational constants A, B, C (GHz): 4.207, 1.15739, 0.95098
Dipole moment mu (Debye): 0.874
Isotropic polarizability alpha (Bohr^3): 96.13
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1289.1344
Zero-point vibrational energy (Hartree): 0.184746
Internal energy at 0 K (Hartree): -349.993638
Internal energy at 298.15 K (Hartree): -349.985672
Enthalpy at 298.15 K (Hartree): -349.984728
Free energy at 298.15 K (Hartree): -350.025845
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -2114.337609726
Atomization energy at 298.15 K (kcal/mol): -2128.0041282371
Atomization enthalpy at 298.15 K (kcal/mol): -2139.859028265
Atomization free energy at 298.15 K (kcal/mol): -1972.1779558121