Molecule SMILES: CC1CC2(NC12)C1CN1
Rotational constants A, B, C (GHz): 4.19054, 1.02163, 0.94606
Dipole moment mu (Debye): 1.975
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1327.7063
Zero-point vibrational energy (Hartree): 0.183763
Internal energy at 0 K (Hartree): -383.199473
Internal energy at 298.15 K (Hartree): -383.190867
Enthalpy at 298.15 K (Hartree): -383.189923
Free energy at 298.15 K (Hartree): -383.232928
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -1945.949962139
Atomization energy at 298.15 K (kcal/mol): -1959.2136198721
Atomization enthalpy at 298.15 K (kcal/mol): -1971.0685199
Atomization free energy at 298.15 K (kcal/mol): -1803.9572256191