Molecule SMILES: CC(CCO)C(O)C#N
Rotational constants A, B, C (GHz): 3.4844, 0.72706, 0.68807
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1663.9698
Zero-point vibrational energy (Hartree): 0.168471
Internal energy at 0 K (Hartree): -440.288415
Internal energy at 298.15 K (Hartree): -440.27756
Enthalpy at 298.15 K (Hartree): -440.276616
Free energy at 298.15 K (Hartree): -440.324909
Heat capacity at 298.15 K (cal/mol K): 38.108
Atomization energy at 0 K (kcal/mol): -1877.3569533491
Atomization energy at 298.15 K (kcal/mol): -1888.320163088
Atomization enthalpy at 298.15 K (kcal/mol): -1899.582067111
Atomization free energy at 298.15 K (kcal/mol): -1743.752757141