Molecule SMILES: CC(=O)C(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.08615, 1.39099, 0.92444
Dipole moment mu (Debye): 2.8986
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1284.5281
Zero-point vibrational energy (Hartree): 0.145286
Internal energy at 0 K (Hartree): -401.968126
Internal energy at 298.15 K (Hartree): -401.958405
Enthalpy at 298.15 K (Hartree): -401.957461
Free energy at 298.15 K (Hartree): -402.004316
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1813.391195925
Atomization energy at 298.15 K (kcal/mol): -1823.289522891
Atomization enthalpy at 298.15 K (kcal/mol): -1833.365434904
Atomization free energy at 298.15 K (kcal/mol): -1693.223222425