Molecule SMILES: CC1(CC(=O)CO1)C#N
Rotational constants A, B, C (GHz): 2.59808, 1.33061, 1.19806
Dipole moment mu (Debye): 3.4341
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1094.0761
Zero-point vibrational energy (Hartree): 0.122741
Internal energy at 0 K (Hartree): -437.921284
Internal energy at 298.15 K (Hartree): -437.912812
Enthalpy at 298.15 K (Hartree): -437.911868
Free energy at 298.15 K (Hartree): -437.954581
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1647.6641864981
Atomization energy at 298.15 K (kcal/mol): -1656.568539208
Atomization enthalpy at 298.15 K (kcal/mol): -1665.4584592111
Atomization free energy at 298.15 K (kcal/mol): -1538.795767561