Molecule SMILES: CC(O)(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 2.40083, 1.2541, 1.05584
Dipole moment mu (Debye): 4.7795
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1174.4603
Zero-point vibrational energy (Hartree): 0.120602
Internal energy at 0 K (Hartree): -475.032019
Internal energy at 298.15 K (Hartree): -475.021969
Enthalpy at 298.15 K (Hartree): -475.021025
Free energy at 298.15 K (Hartree): -475.067543
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -1580.4755428501
Atomization energy at 298.15 K (kcal/mol): -1588.389058849
Atomization enthalpy at 298.15 K (kcal/mol): -1597.278978852
Atomization free energy at 298.15 K (kcal/mol): -1472.748562784