Molecule SMILES: CC(C#N)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.75045, 1.13148, 0.96528
Dipole moment mu (Debye): 6.067
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1282.2391
Zero-point vibrational energy (Hartree): 0.16797
Internal energy at 0 K (Hartree): -440.299746
Internal energy at 298.15 K (Hartree): -440.289037
Enthalpy at 298.15 K (Hartree): -440.288093
Free energy at 298.15 K (Hartree): -440.335182
Heat capacity at 298.15 K (cal/mol K): 39.03
Atomization energy at 0 K (kcal/mol): -1884.4672578281
Atomization energy at 298.15 K (kcal/mol): -1895.5220838811
Atomization enthalpy at 298.15 K (kcal/mol): -1906.783987904
Atomization free energy at 298.15 K (kcal/mol): -1750.199157098