Molecule SMILES: N=C1OCC2(CO2)CO1
Rotational constants A, B, C (GHz): 4.38327, 1.19428, 1.03964
Dipole moment mu (Debye): 3.97
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1122.439
Zero-point vibrational energy (Hartree): 0.125004
Internal energy at 0 K (Hartree): -475.005143
Internal energy at 298.15 K (Hartree): -474.9976
Enthalpy at 298.15 K (Hartree): -474.996656
Free energy at 298.15 K (Hartree): -475.037799
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1563.610610966
Atomization energy at 298.15 K (kcal/mol): -1573.097292028
Atomization enthalpy at 298.15 K (kcal/mol): -1581.987212031
Atomization free energy at 298.15 K (kcal/mol): -1454.0839350881