Molecule SMILES: O=CN1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.94275, 1.37357, 1.2526
Dipole moment mu (Debye): 4.531
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1000.0723
Zero-point vibrational energy (Hartree): 0.125945
Internal energy at 0 K (Hartree): -437.861051
Internal energy at 298.15 K (Hartree): -437.854277
Enthalpy at 298.15 K (Hartree): -437.853333
Free energy at 298.15 K (Hartree): -437.89287
Heat capacity at 298.15 K (cal/mol K): 26.34
Atomization energy at 0 K (kcal/mol): -1609.867436901
Atomization energy at 298.15 K (kcal/mol): -1619.837299893
Atomization enthalpy at 298.15 K (kcal/mol): -1628.727219896
Atomization free energy at 298.15 K (kcal/mol): -1500.0715596621