Molecule SMILES: CC(CO)CC(O)C#N
Rotational constants A, B, C (GHz): 3.5576, 0.69866, 0.6725
Dipole moment mu (Debye): 3.7336
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1702.9867
Zero-point vibrational energy (Hartree): 0.168413
Internal energy at 0 K (Hartree): -440.289881
Internal energy at 298.15 K (Hartree): -440.279045
Enthalpy at 298.15 K (Hartree): -440.278101
Free energy at 298.15 K (Hartree): -440.326534
Heat capacity at 298.15 K (cal/mol K): 38.115
Atomization energy at 0 K (kcal/mol): -1878.2768815431
Atomization energy at 298.15 K (kcal/mol): -1889.252013953
Atomization enthalpy at 298.15 K (kcal/mol): -1900.513917976
Atomization free energy at 298.15 K (kcal/mol): -1744.772459266