Molecule SMILES: CC1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.78646, 1.40929, 1.20386
Dipole moment mu (Debye): 3.1298
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 984.4486
Zero-point vibrational energy (Hartree): 0.118942
Internal energy at 0 K (Hartree): -399.813469
Internal energy at 298.15 K (Hartree): -399.805858
Enthalpy at 298.15 K (Hartree): -399.804914
Free energy at 298.15 K (Hartree): -399.846121
Heat capacity at 298.15 K (cal/mol K): 26.942
Atomization energy at 0 K (kcal/mol): -1483.8573546111
Atomization energy at 298.15 K (kcal/mol): -1492.412812317
Atomization enthalpy at 298.15 K (kcal/mol): -1500.710363824
Atomization free energy at 298.15 K (kcal/mol): -1383.711310774