Molecule SMILES: O=C1CNCC2OC12
Rotational constants A, B, C (GHz): 3.16572, 2.3113, 1.56984
Dipole moment mu (Debye): 2.7594
Isotropic polarizability alpha (Bohr^3): 60.98
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 801.9489
Zero-point vibrational energy (Hartree): 0.120778
Internal energy at 0 K (Hartree): -399.78867
Internal energy at 298.15 K (Hartree): -399.782066
Enthalpy at 298.15 K (Hartree): -399.781122
Free energy at 298.15 K (Hartree): -399.819532
Heat capacity at 298.15 K (cal/mol K): 25.167
Atomization energy at 0 K (kcal/mol): -1468.2957589201
Atomization energy at 298.15 K (kcal/mol): -1477.483118189
Atomization enthalpy at 298.15 K (kcal/mol): -1485.780669696
Atomization free energy at 298.15 K (kcal/mol): -1367.026473973