Molecule SMILES: CCN1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.28854, 1.07867, 0.84415
Dipole moment mu (Debye): 4.5482
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1412
Electronic spatial extent r2 (Bohr^2): 1348.0397
Zero-point vibrational energy (Hartree): 0.146093
Internal energy at 0 K (Hartree): -439.103932
Internal energy at 298.15 K (Hartree): -439.095049
Enthalpy at 298.15 K (Hartree): -439.094105
Free energy at 298.15 K (Hartree): -439.137973
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1761.934830416
Atomization energy at 298.15 K (kcal/mol): -1772.3583824151
Atomization enthalpy at 298.15 K (kcal/mol): -1782.434294428
Atomization free energy at 298.15 K (kcal/mol): -1640.162316403