Molecule SMILES: OC1C(C#N)C11CCO1
Rotational constants A, B, C (GHz): 2.64143, 1.32334, 1.13019
Dipole moment mu (Debye): 2.7975
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1114.5633
Zero-point vibrational energy (Hartree): 0.123262
Internal energy at 0 K (Hartree): -437.854666
Internal energy at 298.15 K (Hartree): -437.84613
Enthalpy at 298.15 K (Hartree): -437.845186
Free energy at 298.15 K (Hartree): -437.888256
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1605.8607919361
Atomization energy at 298.15 K (kcal/mol): -1614.72498407
Atomization enthalpy at 298.15 K (kcal/mol): -1623.614904073
Atomization free energy at 298.15 K (kcal/mol): -1497.176233136