Molecule SMILES: NC(=O)NC(=N)C1CN1
Rotational constants A, B, C (GHz): 2.39258, 1.40866, 0.94916
Dipole moment mu (Debye): 3.3086
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1212.4709
Zero-point vibrational energy (Hartree): 0.137914
Internal energy at 0 K (Hartree): -451.340189
Internal energy at 298.15 K (Hartree): -451.331259
Enthalpy at 298.15 K (Hartree): -451.330314
Free energy at 298.15 K (Hartree): -451.374658
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1600.708943046
Atomization energy at 298.15 K (kcal/mol): -1610.21319436
Atomization enthalpy at 298.15 K (kcal/mol): -1619.695482859
Atomization free energy at 298.15 K (kcal/mol): -1485.222186686