Molecule SMILES: CN1CCOC(C1)C#N
Rotational constants A, B, C (GHz): 3.01596, 1.17707, 0.89113
Dipole moment mu (Debye): 4.8436
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1294.8148
Zero-point vibrational energy (Hartree): 0.160478
Internal energy at 0 K (Hartree): -419.208374
Internal energy at 298.15 K (Hartree): -419.199887
Enthalpy at 298.15 K (Hartree): -419.198943
Free energy at 298.15 K (Hartree): -419.24141
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1815.202186899
Atomization energy at 298.15 K (kcal/mol): -1826.762785206
Atomization enthalpy at 298.15 K (kcal/mol): -1837.431693224
Atomization free energy at 298.15 K (kcal/mol): -1686.061462208