Molecule SMILES: OCC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.42574, 1.50111, 1.15444
Dipole moment mu (Debye): 1.8775
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1072.0297
Zero-point vibrational energy (Hartree): 0.123555
Internal energy at 0 K (Hartree): -437.847719
Internal energy at 298.15 K (Hartree): -437.83944
Enthalpy at 298.15 K (Hartree): -437.838495
Free energy at 298.15 K (Hartree): -437.880776
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1601.5014869131
Atomization energy at 298.15 K (kcal/mol): -1610.5269488601
Atomization enthalpy at 298.15 K (kcal/mol): -1619.4162413541
Atomization free energy at 298.15 K (kcal/mol): -1492.482465816