Molecule SMILES: CC(N)C(O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.81241, 1.73674, 1.12905
Dipole moment mu (Debye): 5.841
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1113.7883
Zero-point vibrational energy (Hartree): 0.122759
Internal energy at 0 K (Hartree): -434.073407
Internal energy at 298.15 K (Hartree): -434.063801
Enthalpy at 298.15 K (Hartree): -434.062857
Free energy at 298.15 K (Hartree): -434.107541
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1582.247628266
Atomization energy at 298.15 K (kcal/mol): -1590.439758261
Atomization enthalpy at 298.15 K (kcal/mol): -1599.329678264
Atomization free energy at 298.15 K (kcal/mol): -1473.544244196