Molecule SMILES: CCC1C(C)N1CC
Rotational constants A, B, C (GHz): 3.34462, 1.23242, 1.07169
Dipole moment mu (Debye): 1.2954
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1255.6016
Zero-point vibrational energy (Hartree): 0.210331
Internal energy at 0 K (Hartree): -330.306016
Internal energy at 298.15 K (Hartree): -330.295938
Enthalpy at 298.15 K (Hartree): -330.294994
Free energy at 298.15 K (Hartree): -330.340999
Heat capacity at 298.15 K (cal/mol K): 36.482
Atomization energy at 0 K (kcal/mol): -2064.916255904
Atomization energy at 298.15 K (kcal/mol): -2079.033325877
Atomization enthalpy at 298.15 K (kcal/mol): -2092.074845424
Atomization free energy at 298.15 K (kcal/mol): -1913.2611358021