Molecule SMILES: OCC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 3.18552, 0.91729, 0.75254
Dipole moment mu (Debye): 3.9471
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1496.029
Zero-point vibrational energy (Hartree): 0.159194
Internal energy at 0 K (Hartree): -419.18631
Internal energy at 298.15 K (Hartree): -419.176673
Enthalpy at 298.15 K (Hartree): -419.175729
Free energy at 298.15 K (Hartree): -419.221691
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1801.3568283231
Atomization energy at 298.15 K (kcal/mol): -1812.1957912801
Atomization enthalpy at 298.15 K (kcal/mol): -1822.864699298
Atomization free energy at 298.15 K (kcal/mol): -1673.6876122371