Molecule SMILES: CC1C=CCCC=C1C
Rotational constants A, B, C (GHz): 2.16406, 1.5487, 1.07946
Dipole moment mu (Debye): 0.1138
Isotropic polarizability alpha (Bohr^3): 93.38
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1245.1445
Zero-point vibrational energy (Hartree): 0.206787
Internal energy at 0 K (Hartree): -351.171249
Internal energy at 298.15 K (Hartree): -351.161942
Enthalpy at 298.15 K (Hartree): -351.160998
Free energy at 298.15 K (Hartree): -351.204893
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -2225.447490811
Atomization energy at 298.15 K (kcal/mol): -2240.0496252411
Atomization enthalpy at 298.15 K (kcal/mol): -2253.090517279
Atomization free energy at 298.15 K (kcal/mol): -2070.8186055581