Molecule SMILES: NC1=NC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.04248, 1.98017, 1.00628
Dipole moment mu (Debye): 5.4404
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1084.7772
Zero-point vibrational energy (Hartree): 0.104654
Internal energy at 0 K (Hartree): -466.280168
Internal energy at 298.15 K (Hartree): -466.272561
Enthalpy at 298.15 K (Hartree): -466.271617
Free energy at 298.15 K (Hartree): -466.312347
Heat capacity at 298.15 K (cal/mol K): 29.017
Atomization energy at 0 K (kcal/mol): -1414.783673927
Atomization energy at 298.15 K (kcal/mol): -1422.451833907
Atomization enthalpy at 298.15 K (kcal/mol): -1430.1557619
Atomization free energy at 298.15 K (kcal/mol): -1317.608257696