Molecule SMILES: OC1C(O)C11CC(=O)N1
Rotational constants A, B, C (GHz): 3.47485, 1.05444, 1.00313
Dipole moment mu (Debye): 4.7888
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1201.0536
Zero-point vibrational energy (Hartree): 0.122544
Internal energy at 0 K (Hartree): -475.003583
Internal energy at 298.15 K (Hartree): -474.994874
Enthalpy at 298.15 K (Hartree): -474.99393
Free energy at 298.15 K (Hartree): -475.037071
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1562.6316969261
Atomization energy at 298.15 K (kcal/mol): -1571.386702494
Atomization enthalpy at 298.15 K (kcal/mol): -1580.276622497
Atomization free energy at 298.15 K (kcal/mol): -1453.627108536