Molecule SMILES: CC(=O)NC(=N)CC=O
Rotational constants A, B, C (GHz): 2.51042, 1.0886, 0.82204
Dipole moment mu (Debye): 3.5766
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1383.8324
Zero-point vibrational energy (Hartree): 0.133746
Internal energy at 0 K (Hartree): -455.196533
Internal energy at 298.15 K (Hartree): -455.186561
Enthalpy at 298.15 K (Hartree): -455.185617
Free energy at 298.15 K (Hartree): -455.233501
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1671.438619981
Atomization energy at 298.15 K (kcal/mol): -1680.289634426
Atomization enthalpy at 298.15 K (kcal/mol): -1689.772550434
Atomization free energy at 298.15 K (kcal/mol): -1557.880198778