Molecule SMILES: c1nc2c(o1)NCCN2
Rotational constants A, B, C (GHz): 3.49535, 1.65075, 1.16578
Dipole moment mu (Debye): 2.6442
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1000.5725
Zero-point vibrational energy (Hartree): 0.129162
Internal energy at 0 K (Hartree): -434.086929
Internal energy at 298.15 K (Hartree): -434.080237
Enthalpy at 298.15 K (Hartree): -434.079293
Free energy at 298.15 K (Hartree): -434.117978
Heat capacity at 298.15 K (cal/mol K): 26.723
Atomization energy at 0 K (kcal/mol): -1590.732804964
Atomization energy at 298.15 K (kcal/mol): -1600.753496185
Atomization enthalpy at 298.15 K (kcal/mol): -1609.643416188
Atomization free energy at 298.15 K (kcal/mol): -1480.093555629