Molecule SMILES: O=COC1CNCC1=O
Rotational constants A, B, C (GHz): 3.51578, 1.0921, 0.87222
Dipole moment mu (Debye): 5.1867
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1266.4375
Zero-point vibrational energy (Hartree): 0.124065
Internal energy at 0 K (Hartree): -475.050003
Internal energy at 298.15 K (Hartree): -475.041628
Enthalpy at 298.15 K (Hartree): -475.040684
Free energy at 298.15 K (Hartree): -475.083929
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1591.7606647061
Atomization energy at 298.15 K (kcal/mol): -1600.7252582801
Atomization enthalpy at 298.15 K (kcal/mol): -1609.615178283
Atomization free energy at 298.15 K (kcal/mol): -1483.0309252581