Molecule SMILES: CC(=O)C(=NC)NC=O
Rotational constants A, B, C (GHz): 2.3606, 1.37334, 1.03665
Dipole moment mu (Debye): 3.3824
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1194.2817
Zero-point vibrational energy (Hartree): 0.132735
Internal energy at 0 K (Hartree): -455.184725
Internal energy at 298.15 K (Hartree): -455.174441
Enthalpy at 298.15 K (Hartree): -455.173497
Free energy at 298.15 K (Hartree): -455.221236
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1664.028993709
Atomization energy at 298.15 K (kcal/mol): -1672.684225346
Atomization enthalpy at 298.15 K (kcal/mol): -1682.167141354
Atomization free energy at 298.15 K (kcal/mol): -1550.183800893