Molecule SMILES: CC12OC(OC1=N)C=C2
Rotational constants A, B, C (GHz): 2.47449, 2.11239, 1.58469
Dipole moment mu (Debye): 2.2721
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 889.3886
Zero-point vibrational energy (Hartree): 0.125053
Internal energy at 0 K (Hartree): -437.891393
Internal energy at 298.15 K (Hartree): -437.884288
Enthalpy at 298.15 K (Hartree): -437.883343
Free energy at 298.15 K (Hartree): -437.922588
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1628.9073149791
Atomization energy at 298.15 K (kcal/mol): -1638.6694724921
Atomization enthalpy at 298.15 K (kcal/mol): -1647.5587649861
Atomization free energy at 298.15 K (kcal/mol): -1518.7198721241