Molecule SMILES: CC1(CC1)C2CCCC2
Rotational constants A, B, C (GHz): 3.09743, 1.02381, 0.99286
Dipole moment mu (Debye): 0.0977
Isotropic polarizability alpha (Bohr^3): 92.01
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1394.5933
Zero-point vibrational energy (Hartree): 0.230481
Internal energy at 0 K (Hartree): -352.366208
Internal energy at 298.15 K (Hartree): -352.35667
Enthalpy at 298.15 K (Hartree): -352.355726
Free energy at 298.15 K (Hartree): -352.401254
Heat capacity at 298.15 K (cal/mol K): 36.728
Atomization energy at 0 K (kcal/mol): -2347.443398028
Atomization energy at 298.15 K (kcal/mol): -2363.6776833671
Atomization enthalpy at 298.15 K (kcal/mol): -2377.904567415
Atomization free energy at 298.15 K (kcal/mol): -2180.3233186211