Molecule SMILES: CC(=O)NC(CO)C=O
Rotational constants A, B, C (GHz): 2.21532, 1.13174, 0.90682
Dipole moment mu (Debye): 1.0412
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1343.2964
Zero-point vibrational energy (Hartree): 0.144791
Internal energy at 0 K (Hartree): -476.262508
Internal energy at 298.15 K (Hartree): -476.252212
Enthalpy at 298.15 K (Hartree): -476.251268
Free energy at 298.15 K (Hartree): -476.298994
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1724.7668448371
Atomization energy at 298.15 K (kcal/mol): -1734.30309911
Atomization enthalpy at 298.15 K (kcal/mol): -1744.379011123
Atomization free energy at 298.15 K (kcal/mol): -1604.272566657