Molecule SMILES: C1C2CC3=CCCC3C12
Rotational constants A, B, C (GHz): 3.23879, 1.55365, 1.24902
Dipole moment mu (Debye): 0.2942
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1070.8887
Zero-point vibrational energy (Hartree): 0.186389
Internal energy at 0 K (Hartree): -349.970826
Internal energy at 298.15 K (Hartree): -349.963742
Enthalpy at 298.15 K (Hartree): -349.962797
Free energy at 298.15 K (Hartree): -350.00203
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -2100.022874418
Atomization energy at 298.15 K (kcal/mol): -2114.2428558671
Atomization enthalpy at 298.15 K (kcal/mol): -2126.097128386
Atomization free energy at 298.15 K (kcal/mol): -1957.2338289771