Molecule SMILES: CC(NCC=O)C(N)=O
Rotational constants A, B, C (GHz): 3.67233, 0.70098, 0.65148
Dipole moment mu (Debye): 5.2172
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1712.7909
Zero-point vibrational energy (Hartree): 0.15652
Internal energy at 0 K (Hartree): -456.37368
Internal energy at 298.15 K (Hartree): -456.362957
Enthalpy at 298.15 K (Hartree): -456.362013
Free energy at 298.15 K (Hartree): -456.410948
Heat capacity at 298.15 K (cal/mol K): 36.961
Atomization energy at 0 K (kcal/mol): -1782.25733689
Atomization energy at 298.15 K (kcal/mol): -1792.414197564
Atomization enthalpy at 298.15 K (kcal/mol): -1803.083105582
Atomization free energy at 298.15 K (kcal/mol): -1655.516206615