Molecule SMILES: C1CC(=CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 3.07796, 1.18121, 0.87844
Dipole moment mu (Debye): 3.7503
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1250.0567
Zero-point vibrational energy (Hartree): 0.125787
Internal energy at 0 K (Hartree): -400.807424
Internal energy at 298.15 K (Hartree): -400.799576
Enthalpy at 298.15 K (Hartree): -400.798632
Free energy at 298.15 K (Hartree): -400.84015
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1712.8918645211
Atomization energy at 298.15 K (kcal/mol): -1722.188410356
Atomization enthalpy at 298.15 K (kcal/mol): -1731.078330359
Atomization free energy at 298.15 K (kcal/mol): -1603.9211616171