Molecule SMILES: CC1(C)CC1C1CC1
Rotational constants A, B, C (GHz): 3.74174, 1.2294, 1.17532
Dipole moment mu (Debye): 0.1161
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1178.1239
Zero-point vibrational energy (Hartree): 0.199274
Internal energy at 0 K (Hartree): -313.05194
Internal energy at 298.15 K (Hartree): -313.042895
Enthalpy at 298.15 K (Hartree): -313.041951
Free energy at 298.15 K (Hartree): -313.085521
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -2054.428070478
Atomization energy at 298.15 K (kcal/mol): -2068.305432013
Atomization enthalpy at 298.15 K (kcal/mol): -2080.753955555
Atomization free energy at 298.15 K (kcal/mol): -1908.8867705631