Molecule SMILES: CC(O)(CC(N)=O)C=O
Rotational constants A, B, C (GHz): 2.37844, 1.29087, 1.13144
Dipole moment mu (Debye): 3.3766
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1170.5835
Zero-point vibrational energy (Hartree): 0.144634
Internal energy at 0 K (Hartree): -476.275453
Internal energy at 298.15 K (Hartree): -476.265441
Enthalpy at 298.15 K (Hartree): -476.264497
Free energy at 298.15 K (Hartree): -476.311005
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1732.8899488421
Atomization energy at 298.15 K (kcal/mol): -1742.604415671
Atomization enthalpy at 298.15 K (kcal/mol): -1752.680327684
Atomization free energy at 298.15 K (kcal/mol): -1611.8095772561