Molecule SMILES: CC(=O)OC(=NC)C=O
Rotational constants A, B, C (GHz): 3.15797, 1.06988, 0.87094
Dipole moment mu (Debye): 2.5667
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1337.4727
Zero-point vibrational energy (Hartree): 0.119646
Internal energy at 0 K (Hartree): -475.056834
Internal energy at 298.15 K (Hartree): -475.046758
Enthalpy at 298.15 K (Hartree): -475.045814
Free energy at 298.15 K (Hartree): -475.093254
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1596.047178685
Atomization energy at 298.15 K (kcal/mol): -1603.9443794501
Atomization enthalpy at 298.15 K (kcal/mol): -1612.834299453
Atomization free energy at 298.15 K (kcal/mol): -1488.882446683