Molecule SMILES: CC(OCC1CN1)C#N
Rotational constants A, B, C (GHz): 3.98524, 0.71837, 0.66446
Dipole moment mu (Debye): 5.3793
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1699.4271
Zero-point vibrational energy (Hartree): 0.157921
Internal energy at 0 K (Hartree): -419.175817
Internal energy at 298.15 K (Hartree): -419.166008
Enthalpy at 298.15 K (Hartree): -419.165064
Free energy at 298.15 K (Hartree): -419.2122
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1794.7723763861
Atomization energy at 298.15 K (kcal/mol): -1805.5034077951
Atomization enthalpy at 298.15 K (kcal/mol): -1816.172315813
Atomization free energy at 298.15 K (kcal/mol): -1667.731924318