Molecule SMILES: C1C(=O)OC=N1
Rotational constants A, B, C (GHz): 8.78743, 3.90713, 2.7507
Dipole moment mu (Debye): 1.6338
Isotropic polarizability alpha (Bohr^3): 39.3
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 433.0637
Zero-point vibrational energy (Hartree): 0.062716
Internal energy at 0 K (Hartree): -321.271406
Internal energy at 298.15 K (Hartree): -321.26687
Enthalpy at 298.15 K (Hartree): -321.265926
Free energy at 298.15 K (Hartree): -321.299312
Heat capacity at 298.15 K (cal/mol K): 15.897
Atomization energy at 0 K (kcal/mol): -952.089285268
Atomization energy at 298.15 K (kcal/mol): -957.241761667
Atomization enthalpy at 298.15 K (kcal/mol): -961.982592162
Atomization free energy at 298.15 K (kcal/mol): -893.961244071