Molecule SMILES: CC1N2CC3(CN3)C12C
Rotational constants A, B, C (GHz): 2.27449, 1.62335, 1.34037
Dipole moment mu (Debye): 1.059
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1096.7289
Zero-point vibrational energy (Hartree): 0.182198
Internal energy at 0 K (Hartree): -383.202827
Internal energy at 298.15 K (Hartree): -383.193847
Enthalpy at 298.15 K (Hartree): -383.192902
Free energy at 298.15 K (Hartree): -383.235924
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -1948.054627325
Atomization energy at 298.15 K (kcal/mol): -1961.0835966921
Atomization enthalpy at 298.15 K (kcal/mol): -1972.937869211
Atomization free energy at 298.15 K (kcal/mol): -1805.8372425831