Molecule SMILES: CC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 3.96353, 1.46098, 1.22531
Dipole moment mu (Debye): 4.3278
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1013.6532
Zero-point vibrational energy (Hartree): 0.143022
Internal energy at 0 K (Hartree): -363.889624
Internal energy at 298.15 K (Hartree): -363.881741
Enthalpy at 298.15 K (Hartree): -363.880797
Free energy at 298.15 K (Hartree): -363.922771
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1667.9785353551
Atomization energy at 298.15 K (kcal/mol): -1678.14104361
Atomization enthalpy at 298.15 K (kcal/mol): -1687.624587127
Atomization free energy at 298.15 K (kcal/mol): -1555.0281703731