Molecule SMILES: O=CC1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.26488, 1.58739, 1.45437
Dipole moment mu (Debye): 2.9138
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 926.6187
Zero-point vibrational energy (Hartree): 0.124394
Internal energy at 0 K (Hartree): -437.805221
Internal energy at 298.15 K (Hartree): -437.798302
Enthalpy at 298.15 K (Hartree): -437.797358
Free energy at 298.15 K (Hartree): -437.837056
Heat capacity at 298.15 K (cal/mol K): 26.497
Atomization energy at 0 K (kcal/mol): -1574.8336094311
Atomization energy at 298.15 K (kcal/mol): -1584.712483618
Atomization enthalpy at 298.15 K (kcal/mol): -1593.602403621
Atomization free energy at 298.15 K (kcal/mol): -1465.047772336