Molecule SMILES: CCC(=O)COC(C)=N
Rotational constants A, B, C (GHz): 4.81552, 0.68436, 0.60907
Dipole moment mu (Debye): 1.5928
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1856.6307
Zero-point vibrational energy (Hartree): 0.167278
Internal energy at 0 K (Hartree): -440.317798
Internal energy at 298.15 K (Hartree): -440.306876
Enthalpy at 298.15 K (Hartree): -440.305932
Free energy at 298.15 K (Hartree): -440.356153
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -1895.7950502961
Atomization energy at 298.15 K (kcal/mol): -1906.716216932
Atomization enthalpy at 298.15 K (kcal/mol): -1917.978120955
Atomization free energy at 298.15 K (kcal/mol): -1763.358648337