Molecule SMILES: CC(O)C(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.05679, 1.26817, 1.1955
Dipole moment mu (Debye): 3.5915
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1212.6086
Zero-point vibrational energy (Hartree): 0.169927
Internal energy at 0 K (Hartree): -436.464155
Internal energy at 298.15 K (Hartree): -436.453498
Enthalpy at 298.15 K (Hartree): -436.452554
Free energy at 298.15 K (Hartree): -436.499149
Heat capacity at 298.15 K (cal/mol K): 39.378
Atomization energy at 0 K (kcal/mol): -1826.76027517
Atomization energy at 298.15 K (kcal/mol): -1837.8471041821
Atomization enthalpy at 298.15 K (kcal/mol): -1849.109008205
Atomization free energy at 298.15 K (kcal/mol): -1691.854625296