Molecule SMILES: CC1CCC2CC2C1C
Rotational constants A, B, C (GHz): 2.32108, 1.55851, 1.10711
Dipole moment mu (Debye): 0.229
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1228.9428
Zero-point vibrational energy (Hartree): 0.231403
Internal energy at 0 K (Hartree): -352.367388
Internal energy at 298.15 K (Hartree): -352.358461
Enthalpy at 298.15 K (Hartree): -352.357517
Free energy at 298.15 K (Hartree): -352.400275
Heat capacity at 298.15 K (cal/mol K): 36.49
Atomization energy at 0 K (kcal/mol): -2348.183858648
Atomization energy at 298.15 K (kcal/mol): -2364.8015519861
Atomization enthalpy at 298.15 K (kcal/mol): -2379.028436034
Atomization free energy at 298.15 K (kcal/mol): -2179.7089873101