Molecule SMILES: CC(CO)C(CO)C#N
Rotational constants A, B, C (GHz): 2.43658, 1.01176, 0.74884
Dipole moment mu (Debye): 2.786
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1496.1036
Zero-point vibrational energy (Hartree): 0.168867
Internal energy at 0 K (Hartree): -440.291337
Internal energy at 298.15 K (Hartree): -440.280566
Enthalpy at 298.15 K (Hartree): -440.279622
Free energy at 298.15 K (Hartree): -440.327569
Heat capacity at 298.15 K (cal/mol K): 37.969
Atomization energy at 0 K (kcal/mol): -1879.1905346471
Atomization energy at 298.15 K (kcal/mol): -1890.2064551421
Atomization enthalpy at 298.15 K (kcal/mol): -1901.468359165
Atomization free energy at 298.15 K (kcal/mol): -1745.421931081