Molecule SMILES: CC1N2C(=O)CC12CO
Rotational constants A, B, C (GHz): 2.41812, 1.46554, 1.09388
Dipole moment mu (Debye): 3.638
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1143.3754
Zero-point vibrational energy (Hartree): 0.14647
Internal energy at 0 K (Hartree): -439.067227
Internal energy at 298.15 K (Hartree): -439.058423
Enthalpy at 298.15 K (Hartree): -439.057479
Free energy at 298.15 K (Hartree): -439.100718
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1738.902112571
Atomization energy at 298.15 K (kcal/mol): -1749.375237781
Atomization enthalpy at 298.15 K (kcal/mol): -1759.451149794
Atomization free energy at 298.15 K (kcal/mol): -1616.784468608