Molecule SMILES: COC(C)=NCC(C)O
Rotational constants A, B, C (GHz): 3.06755, 0.84875, 0.77336
Dipole moment mu (Debye): 1.6134
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1602.2797
Zero-point vibrational energy (Hartree): 0.190861
Internal energy at 0 K (Hartree): -441.492301
Internal energy at 298.15 K (Hartree): -441.481024
Enthalpy at 298.15 K (Hartree): -441.480079
Free energy at 298.15 K (Hartree): -441.529396
Heat capacity at 298.15 K (cal/mol K): 39.773
Atomization energy at 0 K (kcal/mol): -2004.954633409
Atomization energy at 298.15 K (kcal/mol): -2017.430139838
Atomization enthalpy at 298.15 K (kcal/mol): -2029.877408362
Atomization free energy at 298.15 K (kcal/mol): -1858.3566083381