Molecule SMILES: C(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 9.01403, 1.31732, 1.17643
Dipole moment mu (Debye): 6.6869
Isotropic polarizability alpha (Bohr^3): 51.75
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 924.4802
Zero-point vibrational energy (Hartree): 0.087505
Internal energy at 0 K (Hartree): -360.526364
Internal energy at 298.15 K (Hartree): -360.518564
Enthalpy at 298.15 K (Hartree): -360.51762
Free energy at 298.15 K (Hartree): -360.559368
Heat capacity at 298.15 K (cal/mol K): 25.548
Atomization energy at 0 K (kcal/mol): -1207.887054028
Atomization energy at 298.15 K (kcal/mol): -1213.6576267921
Atomization enthalpy at 298.15 K (kcal/mol): -1220.176817793
Atomization free energy at 298.15 K (kcal/mol): -1130.459973536