Molecule SMILES: COC=NCC(O)C=O
Rotational constants A, B, C (GHz): 4.12107, 0.68956, 0.62632
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1751.0126
Zero-point vibrational energy (Hartree): 0.143297
Internal energy at 0 K (Hartree): -476.207346
Internal energy at 298.15 K (Hartree): -476.196624
Enthalpy at 298.15 K (Hartree): -476.19568
Free energy at 298.15 K (Hartree): -476.244759
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1690.152193379
Atomization energy at 298.15 K (kcal/mol): -1699.421128818
Atomization enthalpy at 298.15 K (kcal/mol): -1709.497040831
Atomization free energy at 298.15 K (kcal/mol): -1570.239616042