Molecule SMILES: O=C1OC2C(C3CN3)C12
Rotational constants A, B, C (GHz): 3.27631, 1.35861, 1.20478
Dipole moment mu (Debye): 5.0588
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1049.1939
Zero-point vibrational energy (Hartree): 0.12513
Internal energy at 0 K (Hartree): -437.841884
Internal energy at 298.15 K (Hartree): -437.834537
Enthalpy at 298.15 K (Hartree): -437.833593
Free energy at 298.15 K (Hartree): -437.874208
Heat capacity at 298.15 K (cal/mol K): 27.948
Atomization energy at 0 K (kcal/mol): -1597.8399718981
Atomization energy at 298.15 K (kcal/mol): -1607.4502722331
Atomization enthalpy at 298.15 K (kcal/mol): -1616.340192236
Atomization free energy at 298.15 K (kcal/mol): -1488.360986704