Molecule SMILES: CC1CC2(CC12)N1CC1
Rotational constants A, B, C (GHz): 4.02582, 1.09295, 1.01008
Dipole moment mu (Debye): 1.2305
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1287.6862
Zero-point vibrational energy (Hartree): 0.194253
Internal energy at 0 K (Hartree): -367.152581
Internal energy at 298.15 K (Hartree): -367.143892
Enthalpy at 298.15 K (Hartree): -367.142948
Free energy at 298.15 K (Hartree): -367.185725
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -2065.1289814551
Atomization energy at 298.15 K (kcal/mol): -2079.2297361941
Atomization enthalpy at 298.15 K (kcal/mol): -2091.677632227
Atomization free energy at 298.15 K (kcal/mol): -1916.5637156691