Molecule SMILES: C(C#N)C(CO)CO
Rotational constants A, B, C (GHz): 3.48552, 1.17831, 0.93735
Dipole moment mu (Debye): 6.3492
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1192.1718
Zero-point vibrational energy (Hartree): 0.141286
Internal energy at 0 K (Hartree): -401.004155
Internal energy at 298.15 K (Hartree): -400.995089
Enthalpy at 298.15 K (Hartree): -400.994145
Free energy at 298.15 K (Hartree): -401.038257
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1603.1719158711
Atomization energy at 298.15 K (kcal/mol): -1612.59145347
Atomization enthalpy at 298.15 K (kcal/mol): -1622.074996987
Atomization free energy at 298.15 K (kcal/mol): -1490.564798312