Molecule SMILES: O=C1NCC2OCC12
Rotational constants A, B, C (GHz): 3.50691, 2.26579, 1.58896
Dipole moment mu (Debye): 2.8236
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 789.229
Zero-point vibrational energy (Hartree): 0.121599
Internal energy at 0 K (Hartree): -399.822338
Internal energy at 298.15 K (Hartree): -399.815888
Enthalpy at 298.15 K (Hartree): -399.814944
Free energy at 298.15 K (Hartree): -399.8532
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1489.422731932
Atomization energy at 298.15 K (kcal/mol): -1498.706727587
Atomization enthalpy at 298.15 K (kcal/mol): -1507.004279094
Atomization free energy at 298.15 K (kcal/mol): -1388.153446985