Molecule SMILES: CC1OC(=N)C(O)C1O
Rotational constants A, B, C (GHz): 2.37711, 1.59596, 1.21834
Dipole moment mu (Debye): 0.819
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1066.6038
Zero-point vibrational energy (Hartree): 0.147713
Internal energy at 0 K (Hartree): -476.239886
Internal energy at 298.15 K (Hartree): -476.231041
Enthalpy at 298.15 K (Hartree): -476.230097
Free energy at 298.15 K (Hartree): -476.273268
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1710.5713362391
Atomization energy at 298.15 K (kcal/mol): -1721.018106071
Atomization enthalpy at 298.15 K (kcal/mol): -1731.094018084
Atomization free energy at 298.15 K (kcal/mol): -1588.129270123