Molecule SMILES: CC(O)C(C)OC(C)=N
Rotational constants A, B, C (GHz): 2.38679, 1.04622, 0.93241
Dipole moment mu (Debye): 2.2062
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1420.8532
Zero-point vibrational energy (Hartree): 0.191171
Internal energy at 0 K (Hartree): -441.507368
Internal energy at 298.15 K (Hartree): -441.496322
Enthalpy at 298.15 K (Hartree): -441.495378
Free energy at 298.15 K (Hartree): -441.543777
Heat capacity at 298.15 K (cal/mol K): 39.862
Atomization energy at 0 K (kcal/mol): -2014.4093115121
Atomization energy at 298.15 K (kcal/mol): -2027.0297725201
Atomization enthalpy at 298.15 K (kcal/mol): -2039.477668553
Atomization free energy at 298.15 K (kcal/mol): -1867.380815267