Molecule SMILES: CC(O)C(N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.818, 1.68083, 1.12334
Dipole moment mu (Debye): 4.4842
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1121.1523
Zero-point vibrational energy (Hartree): 0.122405
Internal energy at 0 K (Hartree): -434.071491
Internal energy at 298.15 K (Hartree): -434.06149
Enthalpy at 298.15 K (Hartree): -434.060546
Free energy at 298.15 K (Hartree): -434.106175
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -1581.045321022
Atomization energy at 298.15 K (kcal/mol): -1588.9895849621
Atomization enthalpy at 298.15 K (kcal/mol): -1597.879504965
Atomization free energy at 298.15 K (kcal/mol): -1472.6870669021