Molecule SMILES: CC1CC(O)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.5094, 1.21513, 1.17555
Dipole moment mu (Debye): 4.0135
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1153.276
Zero-point vibrational energy (Hartree): 0.121783
Internal energy at 0 K (Hartree): -437.898505
Internal energy at 298.15 K (Hartree): -437.889258
Enthalpy at 298.15 K (Hartree): -437.888313
Free energy at 298.15 K (Hartree): -437.932962
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1633.3701589871
Atomization energy at 298.15 K (kcal/mol): -1641.788192222
Atomization enthalpy at 298.15 K (kcal/mol): -1650.677484716
Atomization free energy at 298.15 K (kcal/mol): -1525.22965049