Molecule SMILES: CN1C2CC3NC3(C)C12
Rotational constants A, B, C (GHz): 2.47684, 1.77412, 1.37945
Dipole moment mu (Debye): 0.9606
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1034.7498
Zero-point vibrational energy (Hartree): 0.184025
Internal energy at 0 K (Hartree): -383.230305
Internal energy at 298.15 K (Hartree): -383.222036
Enthalpy at 298.15 K (Hartree): -383.221092
Free energy at 298.15 K (Hartree): -383.262496
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1965.297319627
Atomization energy at 298.15 K (kcal/mol): -1978.772447893
Atomization enthalpy at 298.15 K (kcal/mol): -1990.627347921
Atomization free energy at 298.15 K (kcal/mol): -1822.511411731