Molecule SMILES: NC1=CN=C2C(O)CN12
Rotational constants A, B, C (GHz): 3.65847, 1.29913, 1.01077
Dipole moment mu (Debye): 3.9721
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1135.2515
Zero-point vibrational energy (Hartree): 0.12628
Internal energy at 0 K (Hartree): -434.052656
Internal energy at 298.15 K (Hartree): -434.044618
Enthalpy at 298.15 K (Hartree): -434.043674
Free energy at 298.15 K (Hartree): -434.085496
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1569.226189007
Atomization energy at 298.15 K (kcal/mol): -1578.402253114
Atomization enthalpy at 298.15 K (kcal/mol): -1587.292173117
Atomization free energy at 298.15 K (kcal/mol): -1459.710808291