Molecule SMILES: N=C1NCCNC(=O)N1
Rotational constants A, B, C (GHz): 2.29509, 1.69163, 1.0175
Dipole moment mu (Debye): 3.9327
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1127.6673
Zero-point vibrational energy (Hartree): 0.140275
Internal energy at 0 K (Hartree): -451.379732
Internal energy at 298.15 K (Hartree): -451.371585
Enthalpy at 298.15 K (Hartree): -451.370641
Free energy at 298.15 K (Hartree): -451.413189
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1625.522531433
Atomization energy at 298.15 K (kcal/mol): -1635.518122294
Atomization enthalpy at 298.15 K (kcal/mol): -1645.001038302
Atomization free energy at 298.15 K (kcal/mol): -1509.400735965