Molecule SMILES: CC(O)C(=N)OC1CC1
Rotational constants A, B, C (GHz): 3.71142, 0.90233, 0.78729
Dipole moment mu (Debye): 4.0081
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1495.1718
Zero-point vibrational energy (Hartree): 0.16907
Internal energy at 0 K (Hartree): -440.276063
Internal energy at 298.15 K (Hartree): -440.266323
Enthalpy at 298.15 K (Hartree): -440.265379
Free energy at 298.15 K (Hartree): -440.311383
Heat capacity at 298.15 K (cal/mol K): 35.817
Atomization energy at 0 K (kcal/mol): -1869.6059621811
Atomization energy at 298.15 K (kcal/mol): -1881.2688444551
Atomization enthalpy at 298.15 K (kcal/mol): -1892.530748478
Atomization free energy at 298.15 K (kcal/mol): -1735.265070407