Molecule SMILES: C1COC(=N1)CO
Rotational constants A, B, C (GHz): 6.64211, 1.94819, 1.55007
Dipole moment mu (Debye): 3.1656
Isotropic polarizability alpha (Bohr^3): 54.45
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 765.9013
Zero-point vibrational energy (Hartree): 0.114461
Internal energy at 0 K (Hartree): -361.725962
Internal energy at 298.15 K (Hartree): -361.719085
Enthalpy at 298.15 K (Hartree): -361.718141
Free energy at 298.15 K (Hartree): -361.75736
Heat capacity at 298.15 K (cal/mol K): 23.601
Atomization energy at 0 K (kcal/mol): -1332.793975496
Atomization energy at 298.15 K (kcal/mol): -1340.920844555
Atomization enthalpy at 298.15 K (kcal/mol): -1348.626027566
Atomization free energy at 298.15 K (kcal/mol): -1240.988153778