Molecule SMILES: COC=NCC(C)C=O
Rotational constants A, B, C (GHz): 3.9266, 0.61911, 0.55956
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1979.3914
Zero-point vibrational energy (Hartree): 0.166965
Internal energy at 0 K (Hartree): -440.28908
Internal energy at 298.15 K (Hartree): -440.278097
Enthalpy at 298.15 K (Hartree): -440.277152
Free energy at 298.15 K (Hartree): -440.327199
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1877.7742468341
Atomization energy at 298.15 K (kcal/mol): -1888.6571354211
Atomization enthalpy at 298.15 K (kcal/mol): -1899.918411935
Atomization free energy at 298.15 K (kcal/mol): -1745.189752751