Molecule SMILES: OC1CNC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.31249, 1.39227, 1.09648
Dipole moment mu (Debye): 4.275
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1065.5313
Zero-point vibrational energy (Hartree): 0.12563
Internal energy at 0 K (Hartree): -475.035378
Internal energy at 298.15 K (Hartree): -475.027631
Enthalpy at 298.15 K (Hartree): -475.026687
Free energy at 298.15 K (Hartree): -475.067585
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1582.583345581
Atomization energy at 298.15 K (kcal/mol): -1591.942014807
Atomization enthalpy at 298.15 K (kcal/mol): -1600.83193481
Atomization free energy at 298.15 K (kcal/mol): -1472.774918162