Molecule SMILES: CC1=CC=CCCCC1
Rotational constants A, B, C (GHz): 2.35407, 1.41847, 1.02824
Dipole moment mu (Debye): 0.5781
Isotropic polarizability alpha (Bohr^3): 96.06
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1274.3918
Zero-point vibrational energy (Hartree): 0.207727
Internal energy at 0 K (Hartree): -351.176298
Internal energy at 298.15 K (Hartree): -351.167456
Enthalpy at 298.15 K (Hartree): -351.166512
Free energy at 298.15 K (Hartree): -351.209343
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -2228.615783752
Atomization energy at 298.15 K (kcal/mol): -2243.5097098671
Atomization enthalpy at 298.15 K (kcal/mol): -2256.550601905
Atomization free energy at 298.15 K (kcal/mol): -2073.611020608