Molecule SMILES: CC1CN2C(C3CN3)C12
Rotational constants A, B, C (GHz): 2.94295, 1.17764, 1.03456
Dipole moment mu (Debye): 2.0872
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1261.3862
Zero-point vibrational energy (Hartree): 0.184
Internal energy at 0 K (Hartree): -383.188548
Internal energy at 298.15 K (Hartree): -383.179996
Enthalpy at 298.15 K (Hartree): -383.179052
Free energy at 298.15 K (Hartree): -383.222198
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1939.0944263141
Atomization energy at 298.15 K (kcal/mol): -1952.3919695331
Atomization enthalpy at 298.15 K (kcal/mol): -1964.246869561
Atomization free energy at 298.15 K (kcal/mol): -1797.224054049