Molecule SMILES: CC1(C#N)C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.6618, 1.18214, 1.14383
Dipole moment mu (Debye): 4.5078
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1088.5232
Zero-point vibrational energy (Hartree): 0.111442
Internal energy at 0 K (Hartree): -416.797097
Internal energy at 298.15 K (Hartree): -416.789017
Enthalpy at 298.15 K (Hartree): -416.788073
Free energy at 298.15 K (Hartree): -416.829673
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1557.8074077341
Atomization energy at 298.15 K (kcal/mol): -1566.0691912281
Atomization enthalpy at 298.15 K (kcal/mol): -1574.366115226
Atomization free energy at 298.15 K (kcal/mol): -1455.1199524471