Molecule SMILES: O=C1CCCC1C1CC1
Rotational constants A, B, C (GHz): 2.89159, 1.23255, 0.91741
Dipole moment mu (Debye): 2.6084
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1311.5962
Zero-point vibrational energy (Hartree): 0.183307
Internal energy at 0 K (Hartree): -387.115421
Internal energy at 298.15 K (Hartree): -387.106797
Enthalpy at 298.15 K (Hartree): -387.105853
Free energy at 298.15 K (Hartree): -387.149449
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -2054.0816855101
Atomization energy at 298.15 K (kcal/mol): -2067.3346755901
Atomization enthalpy at 298.15 K (kcal/mol): -2079.189575618
Atomization free energy at 298.15 K (kcal/mol): -1912.8087018131