Molecule SMILES: CC12CN3CCN1CC23
Rotational constants A, B, C (GHz): 2.73699, 1.88071, 1.66133
Dipole moment mu (Debye): 0.2104
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 945.9685
Zero-point vibrational energy (Hartree): 0.185696
Internal energy at 0 K (Hartree): -383.207956
Internal energy at 298.15 K (Hartree): -383.200808
Enthalpy at 298.15 K (Hartree): -383.199864
Free energy at 298.15 K (Hartree): -383.238828
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1951.2731209861
Atomization energy at 298.15 K (kcal/mol): -1965.4516868411
Atomization enthalpy at 298.15 K (kcal/mol): -1977.306586869
Atomization free energy at 298.15 K (kcal/mol): -1807.6595287191