Molecule SMILES: OC1CCC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.95746, 1.41579, 0.99491
Dipole moment mu (Debye): 1.8151
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1129.2233
Zero-point vibrational energy (Hartree): 0.124933
Internal energy at 0 K (Hartree): -475.074203
Internal energy at 298.15 K (Hartree): -475.066278
Enthalpy at 298.15 K (Hartree): -475.065334
Free energy at 298.15 K (Hartree): -475.107102
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1606.9463825061
Atomization energy at 298.15 K (kcal/mol): -1616.19335513
Atomization enthalpy at 298.15 K (kcal/mol): -1625.083275133
Atomization free energy at 298.15 K (kcal/mol): -1497.572191315