Molecule SMILES: CC1CCCC2(CC2)C1
Rotational constants A, B, C (GHz): 2.5308, 1.30483, 0.99483
Dipole moment mu (Debye): 0.1555
Isotropic polarizability alpha (Bohr^3): 92.67
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1327.6833
Zero-point vibrational energy (Hartree): 0.231103
Internal energy at 0 K (Hartree): -352.377932
Internal energy at 298.15 K (Hartree): -352.369031
Enthalpy at 298.15 K (Hartree): -352.368087
Free energy at 298.15 K (Hartree): -352.410886
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -2354.800313544
Atomization energy at 298.15 K (kcal/mol): -2371.4343221161
Atomization enthalpy at 298.15 K (kcal/mol): -2385.661206164
Atomization free energy at 298.15 K (kcal/mol): -2186.3674853091