Molecule SMILES: CC(O)CC(CO)C#N
Rotational constants A, B, C (GHz): 2.62655, 0.8658, 0.7664
Dipole moment mu (Debye): 3.515
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1567.3684
Zero-point vibrational energy (Hartree): 0.168701
Internal energy at 0 K (Hartree): -440.299588
Internal energy at 298.15 K (Hartree): -440.288848
Enthalpy at 298.15 K (Hartree): -440.287904
Free energy at 298.15 K (Hartree): -440.336056
Heat capacity at 298.15 K (cal/mol K): 37.973
Atomization energy at 0 K (kcal/mol): -1884.3681114061
Atomization energy at 298.15 K (kcal/mol): -1895.4034846801
Atomization enthalpy at 298.15 K (kcal/mol): -1906.665388703
Atomization free energy at 298.15 K (kcal/mol): -1750.7475999641