Molecule SMILES: CNC(=O)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.30654, 0.91737, 0.749
Dipole moment mu (Debye): 2.9978
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.1116
HOMO-LUMO gap (Hartree): 0.1406
Electronic spatial extent r2 (Bohr^2): 1461.9899
Zero-point vibrational energy (Hartree): 0.121348
Internal energy at 0 K (Hartree): -475.071878
Internal energy at 298.15 K (Hartree): -475.061968
Enthalpy at 298.15 K (Hartree): -475.061024
Free energy at 298.15 K (Hartree): -475.108633
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1605.4874240811
Atomization energy at 298.15 K (kcal/mol): -1613.48879134
Atomization enthalpy at 298.15 K (kcal/mol): -1622.378711343
Atomization free energy at 298.15 K (kcal/mol): -1498.532907594