Molecule SMILES: OC1CCC2(OC12)C#N
Rotational constants A, B, C (GHz): 3.96884, 1.15559, 1.01169
Dipole moment mu (Debye): 3.221
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1148.9163
Zero-point vibrational energy (Hartree): 0.124819
Internal energy at 0 K (Hartree): -437.88746
Internal energy at 298.15 K (Hartree): -437.879591
Enthalpy at 298.15 K (Hartree): -437.878646
Free energy at 298.15 K (Hartree): -437.919916
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1626.439322082
Atomization energy at 298.15 K (kcal/mol): -1635.722062719
Atomization enthalpy at 298.15 K (kcal/mol): -1644.611355213
Atomization free energy at 298.15 K (kcal/mol): -1517.043168076