Molecule SMILES: CCC1=CCCCC=C1
Rotational constants A, B, C (GHz): 3.18545, 1.07703, 0.90354
Dipole moment mu (Debye): 0.0976
Isotropic polarizability alpha (Bohr^3): 95.26
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1411.5173
Zero-point vibrational energy (Hartree): 0.207472
Internal energy at 0 K (Hartree): -351.177321
Internal energy at 298.15 K (Hartree): -351.168188
Enthalpy at 298.15 K (Hartree): -351.167244
Free energy at 298.15 K (Hartree): -351.21119
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -2229.2577254591
Atomization energy at 298.15 K (kcal/mol): -2243.9690464551
Atomization enthalpy at 298.15 K (kcal/mol): -2257.009938493
Atomization free energy at 298.15 K (kcal/mol): -2074.770029731