Molecule SMILES: C(C#N)OC(CO)CO
Rotational constants A, B, C (GHz): 2.66495, 0.93422, 0.83271
Dipole moment mu (Debye): 4.0828
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1418.7827
Zero-point vibrational energy (Hartree): 0.146529
Internal energy at 0 K (Hartree): -476.207288
Internal energy at 298.15 K (Hartree): -476.197589
Enthalpy at 298.15 K (Hartree): -476.196645
Free energy at 298.15 K (Hartree): -476.242586
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1690.1157978571
Atomization energy at 298.15 K (kcal/mol): -1700.026675003
Atomization enthalpy at 298.15 K (kcal/mol): -1710.102587016
Atomization free energy at 298.15 K (kcal/mol): -1568.876038985