Molecule SMILES: O=COC1CNC1=O
Rotational constants A, B, C (GHz): 4.1866, 1.42775, 1.12524
Dipole moment mu (Debye): 5.3138
Isotropic polarizability alpha (Bohr^3): 56.44
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 984.0532
Zero-point vibrational energy (Hartree): 0.094773
Internal energy at 0 K (Hartree): -435.766685
Internal energy at 298.15 K (Hartree): -435.759042
Enthalpy at 298.15 K (Hartree): -435.758098
Free energy at 298.15 K (Hartree): -435.799852
Heat capacity at 298.15 K (cal/mol K): 25.718
Atomization energy at 0 K (kcal/mol): -1318.1667407061
Atomization energy at 298.15 K (kcal/mol): -1324.924385127
Atomization enthalpy at 298.15 K (kcal/mol): -1332.035944624
Atomization free energy at 298.15 K (kcal/mol): -1231.458802104