Molecule SMILES: O=C1NC23CCC2OC13
Rotational constants A, B, C (GHz): 3.9293, 1.45534, 1.2079
Dipole moment mu (Debye): 4.5279
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1004.321
Zero-point vibrational energy (Hartree): 0.125546
Internal energy at 0 K (Hartree): -437.85598
Internal energy at 298.15 K (Hartree): -437.849086
Enthalpy at 298.15 K (Hartree): -437.848142
Free energy at 298.15 K (Hartree): -437.887228
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1606.685338762
Atomization energy at 298.15 K (kcal/mol): -1616.5799006741
Atomization enthalpy at 298.15 K (kcal/mol): -1625.469820677
Atomization free energy at 298.15 K (kcal/mol): -1496.531153884