Molecule SMILES: CC(OC(=N)C=O)C=O
Rotational constants A, B, C (GHz): 4.33389, 0.77696, 0.71488
Dipole moment mu (Debye): 0.92
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0873
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1526.6703
Zero-point vibrational energy (Hartree): 0.120329
Internal energy at 0 K (Hartree): -475.040083
Internal energy at 298.15 K (Hartree): -475.03038
Enthalpy at 298.15 K (Hartree): -475.029436
Free energy at 298.15 K (Hartree): -475.075845
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1585.535775426
Atomization energy at 298.15 K (kcal/mol): -1593.667037048
Atomization enthalpy at 298.15 K (kcal/mol): -1602.556957051
Atomization free energy at 298.15 K (kcal/mol): -1477.958142502