Molecule SMILES: CC(O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.31876, 1.27687, 1.01637
Dipole moment mu (Debye): 3.6601
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1113.5659
Zero-point vibrational energy (Hartree): 0.13001
Internal energy at 0 K (Hartree): -417.092283
Internal energy at 298.15 K (Hartree): -417.083671
Enthalpy at 298.15 K (Hartree): -417.082727
Free energy at 298.15 K (Hartree): -417.125851
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1509.868857679
Atomization energy at 298.15 K (kcal/mol): -1518.684104111
Atomization enthalpy at 298.15 K (kcal/mol): -1527.574651623
Atomization free energy at 298.15 K (kcal/mol): -1403.3040242811