Molecule SMILES: COC(=O)NC(=N)CO
Rotational constants A, B, C (GHz): 4.23076, 0.83393, 0.70272
Dipole moment mu (Debye): 2.2238
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1549.9698
Zero-point vibrational energy (Hartree): 0.134711
Internal energy at 0 K (Hartree): -492.323631
Internal energy at 298.15 K (Hartree): -492.313451
Enthalpy at 298.15 K (Hartree): -492.312507
Free energy at 298.15 K (Hartree): -492.360019
Heat capacity at 298.15 K (cal/mol K): 34.295
Atomization energy at 0 K (kcal/mol): -1614.5179061
Atomization energy at 298.15 K (kcal/mol): -1623.2377711641
Atomization enthalpy at 298.15 K (kcal/mol): -1632.720687172
Atomization free energy at 298.15 K (kcal/mol): -1500.339506005