Molecule SMILES: CC1(CC1C(N)=O)C#N
Rotational constants A, B, C (GHz): 3.0623, 1.0742, 0.97394
Dipole moment mu (Debye): 3.2938
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1247.2517
Zero-point vibrational energy (Hartree): 0.135204
Internal energy at 0 K (Hartree): -418.053568
Internal energy at 298.15 K (Hartree): -418.044118
Enthalpy at 298.15 K (Hartree): -418.043174
Free energy at 298.15 K (Hartree): -418.087886
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1718.402648559
Atomization energy at 298.15 K (kcal/mol): -1727.5818502111
Atomization enthalpy at 298.15 K (kcal/mol): -1737.0647662191
Atomization free energy at 298.15 K (kcal/mol): -1603.4373521781