Molecule SMILES: CC(OC=N)C(O)CO
Rotational constants A, B, C (GHz): 2.52911, 0.93482, 0.71575
Dipole moment mu (Debye): 2.825
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1564.3312
Zero-point vibrational energy (Hartree): 0.168078
Internal energy at 0 K (Hartree): -477.412525
Internal energy at 298.15 K (Hartree): -477.401749
Enthalpy at 298.15 K (Hartree): -477.400805
Free energy at 298.15 K (Hartree): -477.449174
Heat capacity at 298.15 K (cal/mol K): 37.863
Atomization energy at 0 K (kcal/mol): -1818.5612425761
Atomization energy at 298.15 K (kcal/mol): -1829.573398017
Atomization enthalpy at 298.15 K (kcal/mol): -1840.83530204
Atomization free energy at 298.15 K (kcal/mol): -1684.798286591