Molecule SMILES: CCOC(=NC)C=O
Rotational constants A, B, C (GHz): 4.02863, 1.16967, 0.92204
Dipole moment mu (Debye): 1.9704
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1251.8423
Zero-point vibrational energy (Hartree): 0.13889
Internal energy at 0 K (Hartree): -401.007169
Internal energy at 298.15 K (Hartree): -400.997694
Enthalpy at 298.15 K (Hartree): -400.996749
Free energy at 298.15 K (Hartree): -401.042129
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1605.063227997
Atomization energy at 298.15 K (kcal/mol): -1614.226114415
Atomization enthalpy at 298.15 K (kcal/mol): -1623.709030423
Atomization free energy at 298.15 K (kcal/mol): -1492.99451316