Molecule SMILES: OC1CC2OCC12C#N
Rotational constants A, B, C (GHz): 2.39148, 1.53641, 1.31793
Dipole moment mu (Debye): 3.3503
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1018.487
Zero-point vibrational energy (Hartree): 0.124722
Internal energy at 0 K (Hartree): -437.856198
Internal energy at 298.15 K (Hartree): -437.848367
Enthalpy at 298.15 K (Hartree): -437.847423
Free energy at 298.15 K (Hartree): -437.888874
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1606.8221357241
Atomization energy at 298.15 K (kcal/mol): -1616.128721703
Atomization enthalpy at 298.15 K (kcal/mol): -1625.018641706
Atomization free energy at 298.15 K (kcal/mol): -1497.564033698