Molecule SMILES: C1C(N1C=O)(CO)CO
Rotational constants A, B, C (GHz): 2.44059, 1.22227, 1.06393
Dipole moment mu (Debye): 3.4659
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1196.9937
Zero-point vibrational energy (Hartree): 0.146435
Internal energy at 0 K (Hartree): -476.203747
Internal energy at 298.15 K (Hartree): -476.194389
Enthalpy at 298.15 K (Hartree): -476.193444
Free energy at 298.15 K (Hartree): -476.238144
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1687.8937884881
Atomization energy at 298.15 K (kcal/mol): -1698.018646203
Atomization enthalpy at 298.15 K (kcal/mol): -1708.093930707
Atomization free energy at 298.15 K (kcal/mol): -1566.088644007