Molecule SMILES: CC(=O)C(=O)OC=NC
Rotational constants A, B, C (GHz): 4.78537, 0.75344, 0.6562
Dipole moment mu (Debye): 2.447
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1678.5696
Zero-point vibrational energy (Hartree): 0.119859
Internal energy at 0 K (Hartree): -475.060832
Internal energy at 298.15 K (Hartree): -475.050706
Enthalpy at 298.15 K (Hartree): -475.049762
Free energy at 298.15 K (Hartree): -475.097606
Heat capacity at 298.15 K (cal/mol K): 33.569
Atomization energy at 0 K (kcal/mol): -1598.5559596671
Atomization energy at 298.15 K (kcal/mol): -1606.421784982
Atomization enthalpy at 298.15 K (kcal/mol): -1615.311704985
Atomization free energy at 298.15 K (kcal/mol): -1491.613365851