Molecule SMILES: CC(=O)OC=NC
Rotational constants A, B, C (GHz): 8.80026, 1.2574, 1.11536
Dipole moment mu (Debye): 0.455
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1036.5637
Zero-point vibrational energy (Hartree): 0.110723
Internal energy at 0 K (Hartree): -361.750275
Internal energy at 298.15 K (Hartree): -361.742143
Enthalpy at 298.15 K (Hartree): -361.741199
Free energy at 298.15 K (Hartree): -361.783306
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1348.050601813
Atomization energy at 298.15 K (kcal/mol): -1355.389947077
Atomization enthalpy at 298.15 K (kcal/mol): -1363.095130088
Atomization free energy at 298.15 K (kcal/mol): -1257.269502292