Molecule SMILES: CC(COC=O)C(N)=O
Rotational constants A, B, C (GHz): 4.24511, 0.71616, 0.68862
Dipole moment mu (Debye): 4.6886
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1621.4265
Zero-point vibrational energy (Hartree): 0.145101
Internal energy at 0 K (Hartree): -476.281206
Internal energy at 298.15 K (Hartree): -476.270647
Enthalpy at 298.15 K (Hartree): -476.269703
Free energy at 298.15 K (Hartree): -476.318896
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -1736.5000081191
Atomization energy at 298.15 K (kcal/mol): -1745.871227525
Atomization enthalpy at 298.15 K (kcal/mol): -1755.947139538
Atomization free energy at 298.15 K (kcal/mol): -1616.7612507751