Molecule SMILES: CC(O)C(C)NC(N)=O
Rotational constants A, B, C (GHz): 2.49245, 0.98133, 0.89799
Dipole moment mu (Debye): 3.992
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1431.0385
Zero-point vibrational energy (Hartree): 0.181012
Internal energy at 0 K (Hartree): -457.593259
Internal energy at 298.15 K (Hartree): -457.582392
Enthalpy at 298.15 K (Hartree): -457.581448
Free energy at 298.15 K (Hartree): -457.629355
Heat capacity at 298.15 K (cal/mol K): 39.761
Atomization energy at 0 K (kcal/mol): -1919.7025156871
Atomization energy at 298.15 K (kcal/mol): -1931.546120553
Atomization enthalpy at 298.15 K (kcal/mol): -1943.401020581
Atomization free energy at 298.15 K (kcal/mol): -1778.854983092