Molecule SMILES: OCC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.32088, 1.38222, 1.05754
Dipole moment mu (Debye): 2.8561
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1170.3004
Zero-point vibrational energy (Hartree): 0.148304
Internal energy at 0 K (Hartree): -401.922381
Internal energy at 298.15 K (Hartree): -401.913839
Enthalpy at 298.15 K (Hartree): -401.912895
Free energy at 298.15 K (Hartree): -401.956087
Heat capacity at 298.15 K (cal/mol K): 31.703
Atomization energy at 0 K (kcal/mol): -1784.68579672
Atomization energy at 298.15 K (kcal/mol): -1795.3239567971
Atomization enthalpy at 298.15 K (kcal/mol): -1805.39986881
Atomization free energy at 298.15 K (kcal/mol): -1662.9590908641