Molecule SMILES: OC12CC3C1N3C(=O)C2
Rotational constants A, B, C (GHz): 3.08199, 1.69388, 1.38159
Dipole moment mu (Debye): 3.7529
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 931.1899
Zero-point vibrational energy (Hartree): 0.124673
Internal energy at 0 K (Hartree): -437.868066
Internal energy at 298.15 K (Hartree): -437.861021
Enthalpy at 298.15 K (Hartree): -437.860077
Free energy at 298.15 K (Hartree): -437.899266
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1614.269412536
Atomization energy at 298.15 K (kcal/mol): -1624.0692205891
Atomization enthalpy at 298.15 K (kcal/mol): -1632.959140592
Atomization free energy at 298.15 K (kcal/mol): -1504.0851072261