Molecule SMILES: CC12CN=C3NC1(C)C23
Rotational constants A, B, C (GHz): 2.35563, 2.15333, 1.32555
Dipole moment mu (Debye): 3.9761
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 996.9099
Zero-point vibrational energy (Hartree): 0.157969
Internal energy at 0 K (Hartree): -381.941346
Internal energy at 298.15 K (Hartree): -381.933141
Enthalpy at 298.15 K (Hartree): -381.932197
Free energy at 298.15 K (Hartree): -381.973357
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1784.31556641
Atomization energy at 298.15 K (kcal/mol): -1796.053749764
Atomization enthalpy at 298.15 K (kcal/mol): -1806.722657782
Atomization free energy at 298.15 K (kcal/mol): -1654.7876686661