Molecule SMILES: CN1C2CN3CC1C23C
Rotational constants A, B, C (GHz): 2.71844, 1.62193, 1.55668
Dipole moment mu (Debye): 0.9456
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1016.7119
Zero-point vibrational energy (Hartree): 0.183258
Internal energy at 0 K (Hartree): -383.200186
Internal energy at 298.15 K (Hartree): -383.192091
Enthalpy at 298.15 K (Hartree): -383.191146
Free energy at 298.15 K (Hartree): -383.232166
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1946.397376056
Atomization energy at 298.15 K (kcal/mol): -1959.981690888
Atomization enthalpy at 298.15 K (kcal/mol): -1971.835963407
Atomization free energy at 298.15 K (kcal/mol): -1803.479063761