Molecule SMILES: CC(=N)NC(=O)C
Rotational constants A, B, C (GHz): 5.39663, 1.7612, 1.35024
Dipole moment mu (Debye): 5.0811
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 882.3031
Zero-point vibrational energy (Hartree): 0.123971
Internal energy at 0 K (Hartree): -341.886521
Internal energy at 298.15 K (Hartree): -341.878277
Enthalpy at 298.15 K (Hartree): -341.877333
Free energy at 298.15 K (Hartree): -341.920548
Heat capacity at 298.15 K (cal/mol K): 27.919
Atomization energy at 0 K (kcal/mol): -1421.275254532
Atomization energy at 298.15 K (kcal/mol): -1429.432871532
Atomization enthalpy at 298.15 K (kcal/mol): -1437.731050548
Atomization free energy at 298.15 K (kcal/mol): -1324.381589842