Molecule SMILES: CC(O)C(=N)NC(N)=O
Rotational constants A, B, C (GHz): 3.25845, 0.97801, 0.77157
Dipole moment mu (Debye): 4.283
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1446.2076
Zero-point vibrational energy (Hartree): 0.147316
Internal energy at 0 K (Hartree): -472.455368
Internal energy at 298.15 K (Hartree): -472.445474
Enthalpy at 298.15 K (Hartree): -472.44453
Free energy at 298.15 K (Hartree): -472.490699
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1684.9131207381
Atomization energy at 298.15 K (kcal/mol): -1694.70100612
Atomization enthalpy at 298.15 K (kcal/mol): -1704.776918133
Atomization free energy at 298.15 K (kcal/mol): -1563.333879497