Molecule SMILES: C(C#N)OC(=O)CO
Rotational constants A, B, C (GHz): 7.48922, 0.88869, 0.80235
Dipole moment mu (Debye): 2.955
Isotropic polarizability alpha (Bohr^3): 56.4
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1301.1826
Zero-point vibrational energy (Hartree): 0.093037
Internal energy at 0 K (Hartree): -435.759354
Internal energy at 298.15 K (Hartree): -435.750625
Enthalpy at 298.15 K (Hartree): -435.74968
Free energy at 298.15 K (Hartree): -435.794399
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1313.566472227
Atomization energy at 298.15 K (kcal/mol): -1319.642641874
Atomization enthalpy at 298.15 K (kcal/mol): -1326.753573862
Atomization free energy at 298.15 K (kcal/mol): -1228.036995527