Molecule SMILES: c1nc(c(o1)N)N2CC2
Rotational constants A, B, C (GHz): 3.16595, 1.38205, 1.04162
Dipole moment mu (Debye): 1.4016
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1125.2116
Zero-point vibrational energy (Hartree): 0.125967
Internal energy at 0 K (Hartree): -434.059672
Internal energy at 298.15 K (Hartree): -434.051854
Enthalpy at 298.15 K (Hartree): -434.05091
Free energy at 298.15 K (Hartree): -434.092416
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1573.628792151
Atomization energy at 298.15 K (kcal/mol): -1582.942908238
Atomization enthalpy at 298.15 K (kcal/mol): -1591.832828241
Atomization free energy at 298.15 K (kcal/mol): -1464.053170571