Molecule SMILES: CC(O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.19538, 1.11495, 0.92352
Dipole moment mu (Debye): 5.6182
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1218.8948
Zero-point vibrational energy (Hartree): 0.140667
Internal energy at 0 K (Hartree): -401.010349
Internal energy at 298.15 K (Hartree): -401.001421
Enthalpy at 298.15 K (Hartree): -401.000477
Free energy at 298.15 K (Hartree): -401.043956
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1607.0587066171
Atomization energy at 298.15 K (kcal/mol): -1616.564840458
Atomization enthalpy at 298.15 K (kcal/mol): -1626.048383975
Atomization free energy at 298.15 K (kcal/mol): -1494.140972103