Molecule SMILES: CC1C(O)C11CC(=O)N1
Rotational constants A, B, C (GHz): 3.25227, 1.06219, 0.99208
Dipole moment mu (Debye): 4.9593
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1253.8872
Zero-point vibrational energy (Hartree): 0.145818
Internal energy at 0 K (Hartree): -439.084211
Internal energy at 298.15 K (Hartree): -439.075
Enthalpy at 298.15 K (Hartree): -439.074056
Free energy at 298.15 K (Hartree): -439.118292
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1749.5597254271
Atomization energy at 298.15 K (kcal/mol): -1759.777454474
Atomization enthalpy at 298.15 K (kcal/mol): -1769.853366487
Atomization free energy at 298.15 K (kcal/mol): -1627.812311774