Molecule SMILES: OCC1(CCC#N)CN1
Rotational constants A, B, C (GHz): 2.84571, 0.87056, 0.728
Dipole moment mu (Debye): 4.5506
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1539.0971
Zero-point vibrational energy (Hartree): 0.158739
Internal energy at 0 K (Hartree): -419.189633
Internal energy at 298.15 K (Hartree): -419.179824
Enthalpy at 298.15 K (Hartree): -419.17888
Free energy at 298.15 K (Hartree): -419.225438
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1803.4420407301
Atomization energy at 298.15 K (kcal/mol): -1814.1730721391
Atomization enthalpy at 298.15 K (kcal/mol): -1824.841980157
Atomization free energy at 298.15 K (kcal/mol): -1676.03888846