Molecule SMILES: CCC1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.30802, 0.90989, 0.83
Dipole moment mu (Debye): 3.2627
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1407.8634
Zero-point vibrational energy (Hartree): 0.147472
Internal energy at 0 K (Hartree): -439.102031
Internal energy at 298.15 K (Hartree): -439.093086
Enthalpy at 298.15 K (Hartree): -439.092142
Free energy at 298.15 K (Hartree): -439.13678
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1760.7419358071
Atomization energy at 298.15 K (kcal/mol): -1771.1265822481
Atomization enthalpy at 298.15 K (kcal/mol): -1781.2024942611
Atomization free energy at 298.15 K (kcal/mol): -1639.413698166