Molecule SMILES: CC(C)C1OC(=N)C1O
Rotational constants A, B, C (GHz): 2.69495, 1.24734, 0.94937
Dipole moment mu (Debye): 1.3092
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1284.8933
Zero-point vibrational energy (Hartree): 0.169166
Internal energy at 0 K (Hartree): -440.28929
Internal energy at 298.15 K (Hartree): -440.279359
Enthalpy at 298.15 K (Hartree): -440.278415
Free energy at 298.15 K (Hartree): -440.324295
Heat capacity at 298.15 K (cal/mol K): 36.044
Atomization energy at 0 K (kcal/mol): -1877.9060237241
Atomization energy at 298.15 K (kcal/mol): -1889.449051779
Atomization enthalpy at 298.15 K (kcal/mol): -1900.710955802
Atomization free energy at 298.15 K (kcal/mol): -1743.367466615