Molecule SMILES: NC1(CC11CCO1)C#N
Rotational constants A, B, C (GHz): 2.659, 1.39336, 1.14486
Dipole moment mu (Debye): 4.6287
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1112.6225
Zero-point vibrational energy (Hartree): 0.135843
Internal energy at 0 K (Hartree): -417.976325
Internal energy at 298.15 K (Hartree): -417.96772
Enthalpy at 298.15 K (Hartree): -417.966776
Free energy at 298.15 K (Hartree): -418.009665
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1669.931970872
Atomization energy at 298.15 K (kcal/mol): -1679.641417629
Atomization enthalpy at 298.15 K (kcal/mol): -1689.124333637
Atomization free energy at 298.15 K (kcal/mol): -1554.352970689