Molecule SMILES: CC1(O)COC(=N)C1O
Rotational constants A, B, C (GHz): 2.43337, 1.58003, 1.21555
Dipole moment mu (Debye): 1.574
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1063.148
Zero-point vibrational energy (Hartree): 0.146809
Internal energy at 0 K (Hartree): -476.241142
Internal energy at 298.15 K (Hartree): -476.23224
Enthalpy at 298.15 K (Hartree): -476.231296
Free energy at 298.15 K (Hartree): -476.274207
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1711.3594875431
Atomization energy at 298.15 K (kcal/mol): -1721.770489362
Atomization enthalpy at 298.15 K (kcal/mol): -1731.846401375
Atomization free energy at 298.15 K (kcal/mol): -1588.718501074