Molecule SMILES: CN1CC(C)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.55165, 1.21926, 1.1843
Dipole moment mu (Debye): 5.5965
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1166.958
Zero-point vibrational energy (Hartree): 0.135034
Internal energy at 0 K (Hartree): -418.04726
Internal energy at 298.15 K (Hartree): -418.037829
Enthalpy at 298.15 K (Hartree): -418.036885
Free energy at 298.15 K (Hartree): -418.081662
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1714.444321787
Atomization energy at 298.15 K (kcal/mol): -1723.63544611
Atomization enthalpy at 298.15 K (kcal/mol): -1733.118362118
Atomization free energy at 298.15 K (kcal/mol): -1599.531736162