Molecule SMILES: CC(OC(=O)CO)C#N
Rotational constants A, B, C (GHz): 3.18808, 0.89365, 0.79077
Dipole moment mu (Debye): 3.838
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1448.6833
Zero-point vibrational energy (Hartree): 0.121359
Internal energy at 0 K (Hartree): -475.061144
Internal energy at 298.15 K (Hartree): -475.051223
Enthalpy at 298.15 K (Hartree): -475.050279
Free energy at 298.15 K (Hartree): -475.097654
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1598.7517424751
Atomization energy at 298.15 K (kcal/mol): -1606.746207135
Atomization enthalpy at 298.15 K (kcal/mol): -1615.6361271381
Atomization free energy at 298.15 K (kcal/mol): -1491.643486283