Molecule SMILES: C1CCC2(CC1)CCC2
Rotational constants A, B, C (GHz): 3.02392, 1.23289, 1.10018
Dipole moment mu (Debye): 0.1097
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3495
Electronic spatial extent r2 (Bohr^2): 1263.2939
Zero-point vibrational energy (Hartree): 0.232299
Internal energy at 0 K (Hartree): -352.376487
Internal energy at 298.15 K (Hartree): -352.368074
Enthalpy at 298.15 K (Hartree): -352.36713
Free energy at 298.15 K (Hartree): -352.409123
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -2353.893563039
Atomization energy at 298.15 K (kcal/mol): -2370.8337960031
Atomization enthalpy at 298.15 K (kcal/mol): -2385.060680051
Atomization free energy at 298.15 K (kcal/mol): -2185.2611869421