Molecule SMILES: CC(O)C(=N)NC(C)=O
Rotational constants A, B, C (GHz): 3.16169, 0.97396, 0.76572
Dipole moment mu (Debye): 3.8881
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1486.5692
Zero-point vibrational energy (Hartree): 0.157437
Internal energy at 0 K (Hartree): -456.392243
Internal energy at 298.15 K (Hartree): -456.381838
Enthalpy at 298.15 K (Hartree): -456.380894
Free energy at 298.15 K (Hartree): -456.429083
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -1793.905786457
Atomization energy at 298.15 K (kcal/mol): -1804.262194993
Atomization enthalpy at 298.15 K (kcal/mol): -1814.931103011
Atomization free energy at 298.15 K (kcal/mol): -1666.8960823301