Molecule SMILES: c1nc(nc(n1)N)C=O
Rotational constants A, B, C (GHz): 4.01921, 1.22683, 0.93992
Dipole moment mu (Debye): 5.0605
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1138.8047
Zero-point vibrational energy (Hartree): 0.090879
Internal energy at 0 K (Hartree): -448.996833
Internal energy at 298.15 K (Hartree): -448.98912
Enthalpy at 298.15 K (Hartree): -448.988175
Free energy at 298.15 K (Hartree): -449.029554
Heat capacity at 298.15 K (cal/mol K): 27.176
Atomization energy at 0 K (kcal/mol): -1385.93520267
Atomization energy at 298.15 K (kcal/mol): -1392.648921461
Atomization enthalpy at 298.15 K (kcal/mol): -1399.75922594
Atomization free energy at 298.15 K (kcal/mol): -1296.093484122