Molecule SMILES: CCCCC1CC1
Rotational constants A, B, C (GHz): 8.78822, 0.9599, 0.92286
Dipole moment mu (Debye): 0.0991
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3635
Electronic spatial extent r2 (Bohr^2): 1327.6142
Zero-point vibrational energy (Hartree): 0.194549
Internal energy at 0 K (Hartree): -274.982287
Internal energy at 298.15 K (Hartree): -274.973701
Enthalpy at 298.15 K (Hartree): -274.972757
Free energy at 298.15 K (Hartree): -275.015656
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1914.568237049
Atomization energy at 298.15 K (kcal/mol): -1927.844444962
Atomization enthalpy at 298.15 K (kcal/mol): -1939.700600008
Atomization free energy at 298.15 K (kcal/mol): -1778.021023631