Molecule SMILES: CC12CN3CC1(C)C23
Rotational constants A, B, C (GHz): 2.83157, 2.63003, 1.66956
Dipole moment mu (Debye): 1.9698
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 847.4804
Zero-point vibrational energy (Hartree): 0.165721
Internal energy at 0 K (Hartree): -327.859178
Internal energy at 298.15 K (Hartree): -327.851687
Enthalpy at 298.15 K (Hartree): -327.850743
Free energy at 298.15 K (Hartree): -327.890297
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1785.20662919
Atomization energy at 298.15 K (kcal/mol): -1797.3928539701
Atomization enthalpy at 298.15 K (kcal/mol): -1808.062389497
Atomization free energy at 298.15 K (kcal/mol): -1657.868737856