Molecule SMILES: C(C1CC1)C12CC1CC2
Rotational constants A, B, C (GHz): 4.19687, 0.90199, 0.8549
Dipole moment mu (Debye): 0.2415
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1473.3976
Zero-point vibrational energy (Hartree): 0.206671
Internal energy at 0 K (Hartree): -351.115369
Internal energy at 298.15 K (Hartree): -351.106602
Enthalpy at 298.15 K (Hartree): -351.105658
Free energy at 298.15 K (Hartree): -351.149422
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -2190.382287891
Atomization energy at 298.15 K (kcal/mol): -2205.3232771811
Atomization enthalpy at 298.15 K (kcal/mol): -2218.364169219
Atomization free energy at 298.15 K (kcal/mol): -2036.0100538191