Molecule SMILES: CN=COC(=O)COC
Rotational constants A, B, C (GHz): 7.33358, 0.5779, 0.54112
Dipole moment mu (Debye): 1.24
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 2038.8391
Zero-point vibrational energy (Hartree): 0.143648
Internal energy at 0 K (Hartree): -476.233366
Internal energy at 298.15 K (Hartree): -476.22284
Enthalpy at 298.15 K (Hartree): -476.221896
Free energy at 298.15 K (Hartree): -476.270392
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -1706.4799775591
Atomization energy at 298.15 K (kcal/mol): -1715.8719047621
Atomization enthalpy at 298.15 K (kcal/mol): -1725.9478167751
Atomization free energy at 298.15 K (kcal/mol): -1586.3245542391