Molecule SMILES: CC(=O)CNC(=N)C=O
Rotational constants A, B, C (GHz): 4.81237, 0.7026, 0.61892
Dipole moment mu (Debye): 3.3778
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1722.6725
Zero-point vibrational energy (Hartree): 0.132744
Internal energy at 0 K (Hartree): -455.177704
Internal energy at 298.15 K (Hartree): -455.167556
Enthalpy at 298.15 K (Hartree): -455.166612
Free energy at 298.15 K (Hartree): -455.214782
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1659.6232530201
Atomization energy at 298.15 K (kcal/mol): -1668.363825881
Atomization enthalpy at 298.15 K (kcal/mol): -1677.846741889
Atomization free energy at 298.15 K (kcal/mol): -1546.1338578071