Molecule SMILES: CC(=O)COC=N
Rotational constants A, B, C (GHz): 7.28478, 1.46278, 1.28107
Dipole moment mu (Debye): 4.8085
Isotropic polarizability alpha (Bohr^3): 56.94
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 914.0963
Zero-point vibrational energy (Hartree): 0.110889
Internal energy at 0 K (Hartree): -361.723581
Internal energy at 298.15 K (Hartree): -361.715618
Enthalpy at 298.15 K (Hartree): -361.714674
Free energy at 298.15 K (Hartree): -361.756517
Heat capacity at 298.15 K (cal/mol K): 26.582
Atomization energy at 0 K (kcal/mol): -1331.2998765671
Atomization energy at 298.15 K (kcal/mol): -1338.745270852
Atomization enthalpy at 298.15 K (kcal/mol): -1346.450453863
Atomization free energy at 298.15 K (kcal/mol): -1240.459163691