Molecule SMILES: OC1=COC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.11605, 1.52024, 1.02213
Dipole moment mu (Debye): 3.6403
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1042.2881
Zero-point vibrational energy (Hartree): 0.076225
Internal energy at 0 K (Hartree): -509.783306
Internal energy at 298.15 K (Hartree): -509.775489
Enthalpy at 298.15 K (Hartree): -509.774545
Free energy at 298.15 K (Hartree): -509.816504
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1288.4152839981
Atomization energy at 298.15 K (kcal/mol): -1294.175189109
Atomization enthalpy at 298.15 K (kcal/mol): -1300.693125092
Atomization free energy at 298.15 K (kcal/mol): -1205.7146178701