Molecule SMILES: CCC1C2C3NC3CN12
Rotational constants A, B, C (GHz): 2.70598, 1.48724, 1.27414
Dipole moment mu (Debye): 2.1729
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1105.9392
Zero-point vibrational energy (Hartree): 0.184866
Internal energy at 0 K (Hartree): -383.216422
Internal energy at 298.15 K (Hartree): -383.208346
Enthalpy at 298.15 K (Hartree): -383.207402
Free energy at 298.15 K (Hartree): -383.249205
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -1956.5856121801
Atomization energy at 298.15 K (kcal/mol): -1970.1818496831
Atomization enthalpy at 298.15 K (kcal/mol): -1982.036749711
Atomization free energy at 298.15 K (kcal/mol): -1814.1711896121