Molecule SMILES: CC1CCC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.61859, 1.28465, 1.11945
Dipole moment mu (Debye): 0.156
Isotropic polarizability alpha (Bohr^3): 91.88
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1272.2408
Zero-point vibrational energy (Hartree): 0.229839
Internal energy at 0 K (Hartree): -352.367467
Internal energy at 298.15 K (Hartree): -352.357941
Enthalpy at 298.15 K (Hartree): -352.356997
Free energy at 298.15 K (Hartree): -352.401339
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -2348.233431859
Atomization energy at 298.15 K (kcal/mol): -2364.4752473061
Atomization enthalpy at 298.15 K (kcal/mol): -2378.702131354
Atomization free energy at 298.15 K (kcal/mol): -2180.3766568861