Molecule SMILES: CC(=O)N(C)C(=N)C=O
Rotational constants A, B, C (GHz): 2.64579, 1.33343, 0.92182
Dipole moment mu (Debye): 4.8033
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1239.9312
Zero-point vibrational energy (Hartree): 0.13382
Internal energy at 0 K (Hartree): -455.184138
Internal energy at 298.15 K (Hartree): -455.174408
Enthalpy at 298.15 K (Hartree): -455.173464
Free energy at 298.15 K (Hartree): -455.219463
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1663.6606459261
Atomization energy at 298.15 K (kcal/mol): -1672.663517549
Atomization enthalpy at 298.15 K (kcal/mol): -1682.146433557
Atomization free energy at 298.15 K (kcal/mol): -1549.071227436