Molecule SMILES: CC1OC(C)=NC1CO
Rotational constants A, B, C (GHz): 2.1962, 1.38882, 0.93372
Dipole moment mu (Debye): 2.5526
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1295.4121
Zero-point vibrational energy (Hartree): 0.170599
Internal energy at 0 K (Hartree): -440.314392
Internal energy at 298.15 K (Hartree): -440.304854
Enthalpy at 298.15 K (Hartree): -440.30391
Free energy at 298.15 K (Hartree): -440.349693
Heat capacity at 298.15 K (cal/mol K): 34.657
Atomization energy at 0 K (kcal/mol): -1893.657754642
Atomization energy at 298.15 K (kcal/mol): -1905.447393734
Atomization enthalpy at 298.15 K (kcal/mol): -1916.709297757
Atomization free energy at 298.15 K (kcal/mol): -1759.3049401971