Molecule SMILES: CC12CN3CC3(C)C1N2
Rotational constants A, B, C (GHz): 3.05897, 1.50311, 1.24595
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1098.3032
Zero-point vibrational energy (Hartree): 0.183458
Internal energy at 0 K (Hartree): -383.239663
Internal energy at 298.15 K (Hartree): -383.231258
Enthalpy at 298.15 K (Hartree): -383.230314
Free energy at 298.15 K (Hartree): -383.271965
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1971.169548849
Atomization energy at 298.15 K (kcal/mol): -1984.5593358911
Atomization enthalpy at 298.15 K (kcal/mol): -1996.414235919
Atomization free energy at 298.15 K (kcal/mol): -1828.4532944521