Molecule SMILES: OCC1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.03026, 1.06116, 1.02928
Dipole moment mu (Debye): 2.7782
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1175.0291
Zero-point vibrational energy (Hartree): 0.1245
Internal energy at 0 K (Hartree): -475.021604
Internal energy at 298.15 K (Hartree): -475.013208
Enthalpy at 298.15 K (Hartree): -475.012264
Free energy at 298.15 K (Hartree): -475.055368
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1573.9400366151
Atomization energy at 298.15 K (kcal/mol): -1582.8914525001
Atomization enthalpy at 298.15 K (kcal/mol): -1591.7813725031
Atomization free energy at 298.15 K (kcal/mol): -1465.108640709