Molecule SMILES: C(=N)(C(=O)NC(=O)N)N
Rotational constants A, B, C (GHz): 3.57375, 1.00836, 0.78892
Dipole moment mu (Debye): 4.6706
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1359.5675
Zero-point vibrational energy (Hartree): 0.112755
Internal energy at 0 K (Hartree): -487.343318
Internal energy at 298.15 K (Hartree): -487.333862
Enthalpy at 298.15 K (Hartree): -487.332918
Free energy at 298.15 K (Hartree): -487.378491
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1466.339185858
Atomization energy at 298.15 K (kcal/mol): -1473.735634441
Atomization enthalpy at 298.15 K (kcal/mol): -1482.032558439
Atomization free energy at 298.15 K (kcal/mol): -1364.409133934