Molecule SMILES: C(=O)NC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 2.6321, 1.2006, 0.83017
Dipole moment mu (Debye): 4.5956
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1291.6413
Zero-point vibrational energy (Hartree): 0.113161
Internal energy at 0 K (Hartree): -487.332632
Internal energy at 298.15 K (Hartree): -487.323583
Enthalpy at 298.15 K (Hartree): -487.322639
Free energy at 298.15 K (Hartree): -487.367552
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1459.633624684
Atomization energy at 298.15 K (kcal/mol): -1467.28546943
Atomization enthalpy at 298.15 K (kcal/mol): -1475.582393428
Atomization free energy at 298.15 K (kcal/mol): -1357.544812983