Molecule SMILES: CC(CNC(C)=O)C=O
Rotational constants A, B, C (GHz): 3.61742, 0.78021, 0.73049
Dipole moment mu (Debye): 4.1028
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1608.2244
Zero-point vibrational energy (Hartree): 0.167596
Internal energy at 0 K (Hartree): -440.335761
Internal energy at 298.15 K (Hartree): -440.324763
Enthalpy at 298.15 K (Hartree): -440.323819
Free energy at 298.15 K (Hartree): -440.374015
Heat capacity at 298.15 K (cal/mol K): 37.287
Atomization energy at 0 K (kcal/mol): -1907.066994463
Atomization energy at 298.15 K (kcal/mol): -1917.9404704151
Atomization enthalpy at 298.15 K (kcal/mol): -1929.202374438
Atomization free energy at 298.15 K (kcal/mol): -1774.567214095