Molecule SMILES: CC(O)C(=O)OC(C)=N
Rotational constants A, B, C (GHz): 3.28651, 0.93699, 0.88752
Dipole moment mu (Debye): 3.1903
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1391.8929
Zero-point vibrational energy (Hartree): 0.144101
Internal energy at 0 K (Hartree): -476.262703
Internal energy at 298.15 K (Hartree): -476.252418
Enthalpy at 298.15 K (Hartree): -476.251474
Free energy at 298.15 K (Hartree): -476.299194
Heat capacity at 298.15 K (cal/mol K): 35.787
Atomization energy at 0 K (kcal/mol): -1724.8892090921
Atomization energy at 298.15 K (kcal/mol): -1734.432365964
Atomization enthalpy at 298.15 K (kcal/mol): -1744.508277977
Atomization free energy at 298.15 K (kcal/mol): -1604.398068457