Molecule SMILES: CC(C=O)(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.1557, 1.46395, 1.28571
Dipole moment mu (Debye): 2.9882
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1088.1958
Zero-point vibrational energy (Hartree): 0.133138
Internal energy at 0 K (Hartree): -417.98474
Internal energy at 298.15 K (Hartree): -417.975352
Enthalpy at 298.15 K (Hartree): -417.974408
Free energy at 298.15 K (Hartree): -418.019088
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1675.212459107
Atomization energy at 298.15 K (kcal/mol): -1684.430566317
Atomization enthalpy at 298.15 K (kcal/mol): -1693.913482325
Atomization free energy at 298.15 K (kcal/mol): -1560.265987996