Molecule SMILES: O=C1CN2CC3NC1C23
Rotational constants A, B, C (GHz): 3.14789, 1.79902, 1.41497
Dipole moment mu (Debye): 3.1024
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 920.729
Zero-point vibrational energy (Hartree): 0.138589
Internal energy at 0 K (Hartree): -417.96706
Internal energy at 298.15 K (Hartree): -417.96041
Enthalpy at 298.15 K (Hartree): -417.959465
Free energy at 298.15 K (Hartree): -417.998273
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1664.118099987
Atomization energy at 298.15 K (kcal/mol): -1675.054326839
Atomization enthalpy at 298.15 K (kcal/mol): -1684.536615338
Atomization free energy at 298.15 K (kcal/mol): -1547.204388161