Molecule SMILES: O=C1OCC2C3CN1C23
Rotational constants A, B, C (GHz): 3.06229, 1.91915, 1.42516
Dipole moment mu (Debye): 5.2447
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 896.8139
Zero-point vibrational energy (Hartree): 0.126909
Internal energy at 0 K (Hartree): -437.868881
Internal energy at 298.15 K (Hartree): -437.862287
Enthalpy at 298.15 K (Hartree): -437.861343
Free energy at 298.15 K (Hartree): -437.900123
Heat capacity at 298.15 K (cal/mol K): 25.947
Atomization energy at 0 K (kcal/mol): -1614.7808323711
Atomization energy at 298.15 K (kcal/mol): -1624.863646983
Atomization enthalpy at 298.15 K (kcal/mol): -1633.753566986
Atomization free energy at 298.15 K (kcal/mol): -1504.622882439