Molecule SMILES: CCC(C#N)C(O)CO
Rotational constants A, B, C (GHz): 2.42682, 1.03075, 0.75773
Dipole moment mu (Debye): 3.0657
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1501.5077
Zero-point vibrational energy (Hartree): 0.16899
Internal energy at 0 K (Hartree): -440.299609
Internal energy at 298.15 K (Hartree): -440.288967
Enthalpy at 298.15 K (Hartree): -440.288023
Free energy at 298.15 K (Hartree): -440.335628
Heat capacity at 298.15 K (cal/mol K): 37.769
Atomization energy at 0 K (kcal/mol): -1884.381289095
Atomization energy at 298.15 K (kcal/mol): -1895.4781582511
Atomization enthalpy at 298.15 K (kcal/mol): -1906.7400622741
Atomization free energy at 298.15 K (kcal/mol): -1750.479026112