Molecule SMILES: CC1OC(=N)CC1O
Rotational constants A, B, C (GHz): 3.52496, 1.74256, 1.32597
Dipole moment mu (Debye): 2.6938
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 936.6266
Zero-point vibrational energy (Hartree): 0.142469
Internal energy at 0 K (Hartree): -401.022906
Internal energy at 298.15 K (Hartree): -401.014996
Enthalpy at 298.15 K (Hartree): -401.014051
Free energy at 298.15 K (Hartree): -401.055073
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1614.93833713
Atomization energy at 298.15 K (kcal/mol): -1625.083275133
Atomization enthalpy at 298.15 K (kcal/mol): -1634.566191141
Atomization free energy at 298.15 K (kcal/mol): -1501.116989656