Molecule SMILES: CC1CN1CC1CC1
Rotational constants A, B, C (GHz): 4.85289, 1.07692, 0.99864
Dipole moment mu (Debye): 1.0513
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1263.489
Zero-point vibrational energy (Hartree): 0.18832
Internal energy at 0 K (Hartree): -329.08199
Internal energy at 298.15 K (Hartree): -329.073281
Enthalpy at 298.15 K (Hartree): -329.072336
Free energy at 298.15 K (Hartree): -329.115688
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1924.680544584
Atomization energy at 298.15 K (kcal/mol): -1937.87956889
Atomization enthalpy at 298.15 K (kcal/mol): -1949.734468918
Atomization free energy at 298.15 K (kcal/mol): -1785.590037189