Molecule SMILES: c1nc(no1)CN2CC2
Rotational constants A, B, C (GHz): 5.03823, 0.95308, 0.90282
Dipole moment mu (Debye): 0.4308
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1289.533
Zero-point vibrational energy (Hartree): 0.125455
Internal energy at 0 K (Hartree): -434.027927
Internal energy at 298.15 K (Hartree): -434.020317
Enthalpy at 298.15 K (Hartree): -434.019373
Free energy at 298.15 K (Hartree): -434.061496
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1553.708518946
Atomization energy at 298.15 K (kcal/mol): -1563.153156905
Atomization enthalpy at 298.15 K (kcal/mol): -1572.043076908
Atomization free energy at 298.15 K (kcal/mol): -1444.650592291