Molecule SMILES: CC1=CCCCCCC1
Rotational constants A, B, C (GHz): 2.13356, 1.45176, 1.02052
Dipole moment mu (Debye): 0.2623
Isotropic polarizability alpha (Bohr^3): 94.76
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1311.8355
Zero-point vibrational energy (Hartree): 0.231427
Internal energy at 0 K (Hartree): -352.379884
Internal energy at 298.15 K (Hartree): -352.370678
Enthalpy at 298.15 K (Hartree): -352.369734
Free energy at 298.15 K (Hartree): -352.413202
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -2356.025211112
Atomization energy at 298.15 K (kcal/mol): -2372.4678294391
Atomization enthalpy at 298.15 K (kcal/mol): -2386.694713487
Atomization free energy at 298.15 K (kcal/mol): -2187.8207961531