Molecule SMILES: CC1(CN1)C(CO)C#N
Rotational constants A, B, C (GHz): 2.22683, 1.23042, 0.9979
Dipole moment mu (Debye): 3.4883
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1268.2727
Zero-point vibrational energy (Hartree): 0.158445
Internal energy at 0 K (Hartree): -419.192259
Internal energy at 298.15 K (Hartree): -419.182493
Enthalpy at 298.15 K (Hartree): -419.181549
Free energy at 298.15 K (Hartree): -419.227189
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1805.089879364
Atomization energy at 298.15 K (kcal/mol): -1815.8478936601
Atomization enthalpy at 298.15 K (kcal/mol): -1826.516801678
Atomization free energy at 298.15 K (kcal/mol): -1677.137656719