Molecule SMILES: CC(=O)C(C#N)N1CC1
Rotational constants A, B, C (GHz): 1.8954, 1.5595, 1.0286
Dipole moment mu (Debye): 2.9877
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1195.4335
Zero-point vibrational energy (Hartree): 0.133492
Internal energy at 0 K (Hartree): -417.998235
Internal energy at 298.15 K (Hartree): -417.988742
Enthalpy at 298.15 K (Hartree): -417.987797
Free energy at 298.15 K (Hartree): -418.033728
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1683.6806930621
Atomization energy at 298.15 K (kcal/mol): -1692.832911827
Atomization enthalpy at 298.15 K (kcal/mol): -1702.315200326
Atomization free energy at 298.15 K (kcal/mol): -1569.4527197561