Molecule SMILES: CC1C2NC2C2(C)CN12
Rotational constants A, B, C (GHz): 2.704, 1.65387, 1.30787
Dipole moment mu (Debye): 2.1919
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1070.5036
Zero-point vibrational energy (Hartree): 0.18374
Internal energy at 0 K (Hartree): -383.231022
Internal energy at 298.15 K (Hartree): -383.222777
Enthalpy at 298.15 K (Hartree): -383.221833
Free energy at 298.15 K (Hartree): -383.263153
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1965.74724358
Atomization energy at 298.15 K (kcal/mol): -1979.2374320621
Atomization enthalpy at 298.15 K (kcal/mol): -1991.09233209
Atomization free energy at 298.15 K (kcal/mol): -1822.923685144