Molecule SMILES: CC(=O)N1CC2OCC12
Rotational constants A, B, C (GHz): 3.3675, 1.27902, 1.06179
Dipole moment mu (Debye): 2.7708
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1152.9634
Zero-point vibrational energy (Hartree): 0.147191
Internal energy at 0 K (Hartree): -439.075019
Internal energy at 298.15 K (Hartree): -439.066465
Enthalpy at 298.15 K (Hartree): -439.065521
Free energy at 298.15 K (Hartree): -439.109405
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1743.791662699
Atomization energy at 298.15 K (kcal/mol): -1754.421665159
Atomization enthalpy at 298.15 K (kcal/mol): -1764.497577172
Atomization free energy at 298.15 K (kcal/mol): -1622.235639291