Molecule SMILES: C(=O)(C(=N)NC(=O)N)N
Rotational constants A, B, C (GHz): 3.55044, 1.00496, 0.79278
Dipole moment mu (Debye): 5.8022
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1346.9676
Zero-point vibrational energy (Hartree): 0.113635
Internal energy at 0 K (Hartree): -487.350082
Internal energy at 298.15 K (Hartree): -487.341041
Enthalpy at 298.15 K (Hartree): -487.340097
Free energy at 298.15 K (Hartree): -487.384379
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1470.583656734
Atomization energy at 298.15 K (kcal/mol): -1478.240521552
Atomization enthalpy at 298.15 K (kcal/mol): -1486.53744555
Atomization free energy at 298.15 K (kcal/mol): -1368.103906926