Molecule SMILES: CCCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.78443, 0.88365, 0.81372
Dipole moment mu (Debye): 0.1526
Isotropic polarizability alpha (Bohr^3): 92.73
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1571.8886
Zero-point vibrational energy (Hartree): 0.230561
Internal energy at 0 K (Hartree): -352.373187
Internal energy at 298.15 K (Hartree): -352.363793
Enthalpy at 298.15 K (Hartree): -352.362849
Free energy at 298.15 K (Hartree): -352.407507
Heat capacity at 298.15 K (cal/mol K): 36.588
Atomization energy at 0 K (kcal/mol): -2351.822783339
Atomization energy at 298.15 K (kcal/mol): -2368.1474299741
Atomization enthalpy at 298.15 K (kcal/mol): -2382.374314022
Atomization free energy at 298.15 K (kcal/mol): -2184.2471323981