Molecule SMILES: CC1(C#N)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.6514, 1.11863, 1.09321
Dipole moment mu (Debye): 2.7685
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1139.3822
Zero-point vibrational energy (Hartree): 0.123328
Internal energy at 0 K (Hartree): -400.753047
Internal energy at 298.15 K (Hartree): -400.744826
Enthalpy at 298.15 K (Hartree): -400.743881
Free energy at 298.15 K (Hartree): -400.785828
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1678.769807628
Atomization energy at 298.15 K (kcal/mol): -1687.832292606
Atomization enthalpy at 298.15 K (kcal/mol): -1696.7215851
Atomization free energy at 298.15 K (kcal/mol): -1569.833617719