Molecule SMILES: O=C1CCC2CCC=C12
Rotational constants A, B, C (GHz): 2.90386, 1.52753, 1.05285
Dipole moment mu (Debye): 3.2483
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1137.417
Zero-point vibrational energy (Hartree): 0.16175
Internal energy at 0 K (Hartree): -385.938721
Internal energy at 298.15 K (Hartree): -385.93127
Enthalpy at 298.15 K (Hartree): -385.930326
Free energy at 298.15 K (Hartree): -385.970667
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1943.543465124
Atomization energy at 298.15 K (kcal/mol): -1955.7554177731
Atomization enthalpy at 298.15 K (kcal/mol): -1966.424325791
Atomization free energy at 298.15 K (kcal/mol): -1814.334969461