Molecule SMILES: NC(=O)C1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.7475, 1.47185, 1.15826
Dipole moment mu (Debye): 5.4589
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1066.3321
Zero-point vibrational energy (Hartree): 0.136785
Internal energy at 0 K (Hartree): -455.116806
Internal energy at 298.15 K (Hartree): -455.108604
Enthalpy at 298.15 K (Hartree): -455.10766
Free energy at 298.15 K (Hartree): -455.150058
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1621.409209938
Atomization energy at 298.15 K (kcal/mol): -1631.3709153131
Atomization enthalpy at 298.15 K (kcal/mol): -1640.853831321
Atomization free energy at 298.15 K (kcal/mol): -1505.518965291