Molecule SMILES: CC(O)CCOC(C)=N
Rotational constants A, B, C (GHz): 4.38691, 0.60461, 0.55776
Dipole moment mu (Debye): 2.5016
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 2039.4713
Zero-point vibrational energy (Hartree): 0.191253
Internal energy at 0 K (Hartree): -441.501553
Internal energy at 298.15 K (Hartree): -441.490298
Enthalpy at 298.15 K (Hartree): -441.489354
Free energy at 298.15 K (Hartree): -441.539512
Heat capacity at 298.15 K (cal/mol K): 39.359
Atomization energy at 0 K (kcal/mol): -2010.7603466771
Atomization energy at 298.15 K (kcal/mol): -2023.2496583041
Atomization enthalpy at 298.15 K (kcal/mol): -2035.697554337
Atomization free energy at 298.15 K (kcal/mol): -1864.704489382