Molecule SMILES: CC1(O)CC(CC#N)C1
Rotational constants A, B, C (GHz): 3.93719, 0.79877, 0.78103
Dipole moment mu (Debye): 5.2213
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1524.7428
Zero-point vibrational energy (Hartree): 0.169407
Internal energy at 0 K (Hartree): -403.161288
Internal energy at 298.15 K (Hartree): -403.151713
Enthalpy at 298.15 K (Hartree): -403.150769
Free energy at 298.15 K (Hartree): -403.196006
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -1934.2594694691
Atomization energy at 298.15 K (kcal/mol): -1946.026518237
Atomization enthalpy at 298.15 K (kcal/mol): -1957.28842226
Atomization free energy at 298.15 K (kcal/mol): -1799.796840949