Molecule SMILES: CCC1=CCCC2CC12
Rotational constants A, B, C (GHz): 2.72565, 1.26391, 0.97088
Dipole moment mu (Debye): 0.2193
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1326.0874
Zero-point vibrational energy (Hartree): 0.207677
Internal energy at 0 K (Hartree): -351.167487
Internal energy at 298.15 K (Hartree): -351.158624
Enthalpy at 298.15 K (Hartree): -351.157679
Free energy at 298.15 K (Hartree): -351.201157
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -2223.086801953
Atomization energy at 298.15 K (kcal/mol): -2237.9675503791
Atomization enthalpy at 298.15 K (kcal/mol): -2251.007814908
Atomization free energy at 298.15 K (kcal/mol): -2068.4742319341