Molecule SMILES: CCOC(=N)CC(C)=O
Rotational constants A, B, C (GHz): 4.38844, 0.70808, 0.6249
Dipole moment mu (Debye): 3.4424
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1814.6226
Zero-point vibrational energy (Hartree): 0.167722
Internal energy at 0 K (Hartree): -440.321661
Internal energy at 298.15 K (Hartree): -440.310987
Enthalpy at 298.15 K (Hartree): -440.310043
Free energy at 298.15 K (Hartree): -440.359232
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -1898.2191175631
Atomization energy at 298.15 K (kcal/mol): -1909.2959064311
Atomization enthalpy at 298.15 K (kcal/mol): -1920.557810454
Atomization free energy at 298.15 K (kcal/mol): -1765.2907485481