Molecule SMILES: C1OC(=O)C(C(=O)O1)N
Rotational constants A, B, C (GHz): 2.47909, 1.62142, 1.29753
Dipole moment mu (Debye): 2.8643
Isotropic polarizability alpha (Bohr^3): 57.84
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 975.946
Zero-point vibrational energy (Hartree): 0.102274
Internal energy at 0 K (Hartree): -511.010028
Internal energy at 298.15 K (Hartree): -511.002314
Enthalpy at 298.15 K (Hartree): -511.00137
Free energy at 298.15 K (Hartree): -511.04256
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1430.342759582
Atomization energy at 298.15 K (kcal/mol): -1437.944403608
Atomization enthalpy at 298.15 K (kcal/mol): -1445.648331601
Atomization free energy at 298.15 K (kcal/mol): -1333.853210688