Molecule SMILES: OC(CCOC=N)C=O
Rotational constants A, B, C (GHz): 6.02148, 0.54826, 0.52633
Dipole moment mu (Debye): 1.9757
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 2008.1606
Zero-point vibrational energy (Hartree): 0.144722
Internal energy at 0 K (Hartree): -476.221412
Internal energy at 298.15 K (Hartree): -476.211248
Enthalpy at 298.15 K (Hartree): -476.210304
Free energy at 298.15 K (Hartree): -476.259072
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1698.9787349731
Atomization energy at 298.15 K (kcal/mol): -1708.597820434
Atomization enthalpy at 298.15 K (kcal/mol): -1718.6737324471
Atomization free energy at 298.15 K (kcal/mol): -1579.221152359