Molecule SMILES: CC(O)C1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.09121, 1.15928, 1.03312
Dipole moment mu (Debye): 3.8539
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1210.021
Zero-point vibrational energy (Hartree): 0.148409
Internal energy at 0 K (Hartree): -476.278951
Internal energy at 298.15 K (Hartree): -476.270211
Enthalpy at 298.15 K (Hartree): -476.269267
Free energy at 298.15 K (Hartree): -476.31275
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1735.0849753241
Atomization energy at 298.15 K (kcal/mol): -1745.597633601
Atomization enthalpy at 298.15 K (kcal/mol): -1755.673545614
Atomization free energy at 298.15 K (kcal/mol): -1612.904580461