Molecule SMILES: CCC(O)CC(O)C#N
Rotational constants A, B, C (GHz): 3.89186, 0.74217, 0.64916
Dipole moment mu (Debye): 5.6196
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1710.0843
Zero-point vibrational energy (Hartree): 0.168995
Internal energy at 0 K (Hartree): -440.29895
Internal energy at 298.15 K (Hartree): -440.288623
Enthalpy at 298.15 K (Hartree): -440.287679
Free energy at 298.15 K (Hartree): -440.33469
Heat capacity at 298.15 K (cal/mol K): 37.273
Atomization energy at 0 K (kcal/mol): -1883.9677606641
Atomization energy at 298.15 K (kcal/mol): -1895.262295155
Atomization enthalpy at 298.15 K (kcal/mol): -1906.5241991781
Atomization free energy at 298.15 K (kcal/mol): -1749.8904226701