Molecule SMILES: OC1CC2OC(=O)NC12
Rotational constants A, B, C (GHz): 3.27004, 1.39731, 1.16269
Dipole moment mu (Debye): 3.5346
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1041.3487
Zero-point vibrational energy (Hartree): 0.126267
Internal energy at 0 K (Hartree): -475.059898
Internal energy at 298.15 K (Hartree): -475.052604
Enthalpy at 298.15 K (Hartree): -475.05166
Free energy at 298.15 K (Hartree): -475.091936
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1597.9698662611
Atomization energy at 298.15 K (kcal/mol): -1607.612797064
Atomization enthalpy at 298.15 K (kcal/mol): -1616.5027170671
Atomization free energy at 298.15 K (kcal/mol): -1488.055389821