Molecule SMILES: CC1OCCC1(O)C#N
Rotational constants A, B, C (GHz): 2.2458, 1.55378, 1.29262
Dipole moment mu (Debye): 3.7602
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1068.0711
Zero-point vibrational energy (Hartree): 0.146852
Internal energy at 0 K (Hartree): -439.099306
Internal energy at 298.15 K (Hartree): -439.090147
Enthalpy at 298.15 K (Hartree): -439.089203
Free energy at 298.15 K (Hartree): -439.13337
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1759.0319737821
Atomization energy at 298.15 K (kcal/mol): -1769.282333297
Atomization enthalpy at 298.15 K (kcal/mol): -1779.35824531
Atomization free energy at 298.15 K (kcal/mol): -1637.2738924761