Molecule SMILES: CC12NC1C1C3CN1C23
Rotational constants A, B, C (GHz): 3.6675, 1.62646, 1.42797
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 969.6029
Zero-point vibrational energy (Hartree): 0.161895
Internal energy at 0 K (Hartree): -381.971191
Internal energy at 298.15 K (Hartree): -381.964392
Enthalpy at 298.15 K (Hartree): -381.963448
Free energy at 298.15 K (Hartree): -382.00192
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1803.043572515
Atomization energy at 298.15 K (kcal/mol): -1815.664033523
Atomization enthalpy at 298.15 K (kcal/mol): -1826.332941541
Atomization free energy at 298.15 K (kcal/mol): -1672.711208233