Molecule SMILES: CC1COC1C(N)C#N
Rotational constants A, B, C (GHz): 2.14059, 1.45593, 1.19672
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1146.5671
Zero-point vibrational energy (Hartree): 0.159619
Internal energy at 0 K (Hartree): -419.1936
Internal energy at 298.15 K (Hartree): -419.184216
Enthalpy at 298.15 K (Hartree): -419.183272
Free energy at 298.15 K (Hartree): -419.227936
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1805.9313689331
Atomization energy at 298.15 K (kcal/mol): -1816.929091667
Atomization enthalpy at 298.15 K (kcal/mol): -1827.597999685
Atomization free energy at 298.15 K (kcal/mol): -1677.606405942