Molecule SMILES: OCCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 1.94447, 1.51617, 1.07614
Dipole moment mu (Debye): 4.0978
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1195.4366
Zero-point vibrational energy (Hartree): 0.159758
Internal energy at 0 K (Hartree): -419.191967
Internal energy at 298.15 K (Hartree): -419.182733
Enthalpy at 298.15 K (Hartree): -419.181789
Free energy at 298.15 K (Hartree): -419.226165
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1804.906646736
Atomization energy at 298.15 K (kcal/mol): -1815.99849582
Atomization enthalpy at 298.15 K (kcal/mol): -1826.667403838
Atomization free energy at 298.15 K (kcal/mol): -1676.495087503