Molecule SMILES: OC1CC11CN(C1)C=O
Rotational constants A, B, C (GHz): 4.45323, 0.87695, 0.82809
Dipole moment mu (Debye): 5.1892
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1397.4497
Zero-point vibrational energy (Hartree): 0.146746
Internal energy at 0 K (Hartree): -439.067643
Internal energy at 298.15 K (Hartree): -439.058731
Enthalpy at 298.15 K (Hartree): -439.057787
Free energy at 298.15 K (Hartree): -439.102423
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1739.163156315
Atomization energy at 298.15 K (kcal/mol): -1749.5685105531
Atomization enthalpy at 298.15 K (kcal/mol): -1759.644422566
Atomization free energy at 298.15 K (kcal/mol): -1617.854371453