Molecule SMILES: CN=C1OC(CO)C1O
Rotational constants A, B, C (GHz): 2.42071, 1.18449, 0.89509
Dipole moment mu (Debye): 1.0919
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1324.7522
Zero-point vibrational energy (Hartree): 0.145632
Internal energy at 0 K (Hartree): -476.202726
Internal energy at 298.15 K (Hartree): -476.192748
Enthalpy at 298.15 K (Hartree): -476.191804
Free energy at 298.15 K (Hartree): -476.238459
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1687.253101799
Atomization energy at 298.15 K (kcal/mol): -1696.9889039341
Atomization enthalpy at 298.15 K (kcal/mol): -1707.064815947
Atomization free energy at 298.15 K (kcal/mol): -1566.286309342