Molecule SMILES: c1nc(n(n1)C(=O)N)O
Rotational constants A, B, C (GHz): 2.94572, 1.74552, 1.09605
Dipole moment mu (Debye): 4.1682
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 991.7196
Zero-point vibrational energy (Hartree): 0.091704
Internal energy at 0 K (Hartree): -486.139816
Internal energy at 298.15 K (Hartree): -486.132542
Enthalpy at 298.15 K (Hartree): -486.131598
Free energy at 298.15 K (Hartree): -486.171737
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1338.982469254
Atomization energy at 298.15 K (kcal/mol): -1345.971036987
Atomization enthalpy at 298.15 K (kcal/mol): -1353.081968975
Atomization free energy at 298.15 K (kcal/mol): -1248.382719834