Molecule SMILES: CC(CO)NC(N)=O
Rotational constants A, B, C (GHz): 3.6204, 1.21049, 1.0366
Dipole moment mu (Debye): 4.0703
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1164.3372
Zero-point vibrational energy (Hartree): 0.153257
Internal energy at 0 K (Hartree): -418.298942
Internal energy at 298.15 K (Hartree): -418.289445
Enthalpy at 298.15 K (Hartree): -418.288501
Free energy at 298.15 K (Hartree): -418.333323
Heat capacity at 298.15 K (cal/mol K): 34.124
Atomization energy at 0 K (kcal/mol): -1639.2066201961
Atomization energy at 298.15 K (kcal/mol): -1649.243626651
Atomization enthalpy at 298.15 K (kcal/mol): -1659.320166173
Atomization free energy at 298.15 K (kcal/mol): -1519.7809898431